4-bromobenzenesulfonyl chloride;ethyl (1S,4R,6S,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,14S,18S)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate

C64H87Br2ClN4O18S2 — CID 162174383

IUPAC4-bromobenzenesulfonyl chloride;ethyl (1S,4R,6S,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,14S,18S)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
SMILESCCOC(=O)[C@]12CC(=O)[C@@H]3C[C@H](O)CN3C(=O)[C@@H](NC(=O)OC(C)(C)C)CCCCC/C=C\[C@@H]1C2.CCOC(=O)[C@]12CC(=O)[C@@H]3C[C@H](OS(=O)(=O)c4ccc(Br)cc4)CN3C(=O)[C@@H](NC(=O)OC(C)(C)C)CCCCC/C=C\[C@@H]1C2.O=S(=O)(Cl)c1ccc(Br)cc1
InChIInChI=1S/C32H43BrN2O9S.C26H40N2O7.C6H4BrClO2S/c1-5-42-29(38)32-18-21(32)11-9-7-6-8-10-12-25(34-30(39)43-31(2,3)4)28(37)35-20-23(17-26(35)27(36)19-32)44-45(40,41)24-15-13-22(33)14-16-24;1-5-34-23(32)26-14-17(26)11-9-7-6-8-10-12-19(27-24(33)35-25(2,3)4)22(31)28-16-18(29)13-20(28)21(30)15-26;7-5-1-3-6(4-2-5)11(8,9)10/h9,11,13-16,21,23,25-26H,5-8,10,12,17-20H2,1-4H3,(H,34,39);9,11,17-20,29H,5-8,10,12-16H2,1-4H3,(H,27,33);1-4H/b2*11-9-;/t21-,23+,25+,26+,32-;17-,18+,19+,20+,26-;/m11./s1
InChIKeyZOERSPSIXIWBBQ-UXRBYRAESA-N
MW1459.80 g/mol
LogP10.33
Rot. Bonds10

About 4-bromobenzenesulfonyl chloride;ethyl (1S,4R,6S,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,14S,18S)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate

4-bromobenzenesulfonyl chloride;ethyl (1S,4R,6S,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,14S,18S)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (PubChem CID 162174383) has the molecular formula C64H87Br2ClN4O18S2 and a molecular weight of 1459.80 g/mol. Its IUPAC name is 4-bromobenzenesulfonyl chloride;ethyl (1S,4R,6S,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,14S,18S)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate.

Molecular Properties

Compound Name4-bromobenzenesulfonyl chloride;ethyl (1S,4R,6S,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,14S,18S)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
PubChem CID162174383
Molecular FormulaC64H87Br2ClN4O18S2
Molecular Weight1459.80 g/mol
Exact Mass1456.35
IUPAC Name4-bromobenzenesulfonyl chloride;ethyl (1S,4R,6S,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,14S,18S)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
SMILESCCOC(=O)[C@]12CC(=O)[C@@H]3C[C@H](O)CN3C(=O)[C@@H](NC(=O)OC(C)(C)C)CCCCC/C=C\[C@@H]1C2.CCOC(=O)[C@]12CC(=O)[C@@H]3C[C@H](OS(=O)(=O)c4ccc(Br)cc4)CN3C(=O)[C@@H](NC(=O)OC(C)(C)C)CCCCC/C=C\[C@@H]1C2.O=S(=O)(Cl)c1ccc(Br)cc1
InChIInChI=1S/C32H43BrN2O9S.C26H40N2O7.C6H4BrClO2S/c1-5-42-29(38)32-18-21(32)11-9-7-6-8-10-12-25(34-30(39)43-31(2,3)4)28(37)35-20-23(17-26(35)27(36)19-32)44-45(40,41)24-15-13-22(33)14-16-24;1-5-34-23(32)26-14-17(26)11-9-7-6-8-10-12-19(27-24(33)35-25(2,3)4)22(31)28-16-18(29)13-20(28)21(30)15-26;7-5-1-3-6(4-2-5)11(8,9)10/h9,11,13-16,21,23,25-26H,5-8,10,12,17-20H2,1-4H3,(H,34,39);9,11,17-20,29H,5-8,10,12-16H2,1-4H3,(H,27,33);1-4H/b2*11-9-;/t21-,23+,25+,26+,32-;17-,18+,19+,20+,26-;/m11./s1
InChIKeyZOERSPSIXIWBBQ-UXRBYRAESA-N
XLogP10.33
TPSA301.76 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001459.80
LogP ≤ 510.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 4-bromobenzenesulfonyl chloride;ethyl (1S,4R,6S,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,14S,18S)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate with MolForge

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Related Compounds

ethyl 18-(4-bromophenyl)sulfonyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 76602499
methyl 18-(4-bromophenyl)sulfonyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 76604968
ethyl (1S,4R,6S,14S,18S)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 67289451
ethyl (1S,4R,6S,14S,18R)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 68789818
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-hydroxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;ethyl 3-chloroquinoxaline-2-carboxylate
CID 123702079
[(1S,4R,6R,7Z,14S,18S)-14-(dimethylcarbamoylamino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-bromobenzenesulfonate
CID 58530212
ethyl (1S,4R,6S,7Z,14S,18R)-18-methoxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 70316392
methyl 18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 68617496
[(1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-(propylcarbamoyl)-16-azatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate
CID 153046468
methyl (1S,4R,6S,7Z,14S,18S)-14-(cyclopentyloxycarbonylamino)-18-(4-methylphenyl)sulfonyloxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 89374282
ethyl (1S,4R,6S,7Z,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-(5-methyltetrazol-2-yl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 159075430
ethyl (1S,4R,6S,14S,18R)-18-(7-bromo-6-methoxyisoquinolin-1-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 91453970

Frequently Asked Questions

What is the IUPAC name of 4-bromobenzenesulfonyl chloride;ethyl (1S,4R,6S,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,14S,18S)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
The IUPAC name of 4-bromobenzenesulfonyl chloride;ethyl (1S,4R,6S,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,14S,18S)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (CID 162174383) is 4-bromobenzenesulfonyl chloride;ethyl (1S,4R,6S,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,14S,18S)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate.
What is the SMILES notation for 4-bromobenzenesulfonyl chloride;ethyl (1S,4R,6S,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,14S,18S)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
The canonical SMILES for 4-bromobenzenesulfonyl chloride;ethyl (1S,4R,6S,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,14S,18S)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate is CCOC(=O)[C@]12CC(=O)[C@@H]3C[C@H](O)CN3C(=O)[C@@H](NC(=O)OC(C)(C)C)CCCCC/C=C\[C@@H]1C2.CCOC(=O)[C@]12CC(=O)[C@@H]3C[C@H](OS(=O)(=O)c4ccc(Br)cc4)CN3C(=O)[C@@H](NC(=O)OC(C)(C)C)CCCCC/C=C\[C@@H]1C2.O=S(=O)(Cl)c1ccc(Br)cc1.
What is the InChIKey of 4-bromobenzenesulfonyl chloride;ethyl (1S,4R,6S,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,14S,18S)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
The InChIKey is ZOERSPSIXIWBBQ-UXRBYRAESA-N. The full InChI is InChI=1S/C32H43BrN2O9S.C26H40N2O7.C6H4BrClO2S/c1-5-42-29(38)32-18-21(32)11-9-7-6-8-10-12-25(34-30(39)43-31(2,3)4)28(37)35-20-23(17-26(35)27(36)19-32)44-45(40,41)24-15-13-22(33)14-16-24;1-5-34-23(32)26-14-17(26)11-9-7-6-8-10-12-19(27-24(33)35-25(2,3)4)22(31)28-16-18(29)13-20(28)21(30)15-26;7-5-1-3-6(4-2-5)11(8,9)10/h9,11,13-16,21,23,25-26H,5-8,10,12,17-20H2,1-4H3,(H,34,39);9,11,17-20,29H,5-8,10,12-16H2,1-4H3,(H,27,33);1-4H/b2*11-9-;/t21-,23+,25+,26+,32-;17-,18+,19+,20+,26-;/m11./s1.
What are the key properties of 4-bromobenzenesulfonyl chloride;ethyl (1S,4R,6S,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,14S,18S)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
4-bromobenzenesulfonyl chloride;ethyl (1S,4R,6S,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,14S,18S)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate has a molecular weight of 1459.80 g/mol, XLogP of 10.33, 10 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromobenzenesulfonyl chloride;ethyl (1S,4R,6S,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,14S,18S)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate is sourced from PubChem (CID 162174383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).