2-[[(1S,4R,5S,6S,10S)-5-(4-bromophenyl)-12,12-dimethyl-8-(2-nitrophenyl)sulfonyl-11,13-dioxa-3,8-diazatricyclo[8.3.0.03,6]tridecan-4-yl]methyl]isoindole-1,3-dione

C32H31BrN4O8S — CID 164775669

IUPAC2-[[(1S,4R,5S,6S,10S)-5-(4-bromophenyl)-12,12-dimethyl-8-(2-nitrophenyl)sulfonyl-11,13-dioxa-3,8-diazatricyclo[8.3.0.03,6]tridecan-4-yl]methyl]isoindole-1,3-dione
SMILESCC1(C)O[C@H]2CN3[C@H](CN(S(=O)(=O)c4ccccc4[N+](=O)[O-])C[C@@H]2O1)[C@@H](c1ccc(Br)cc1)[C@@H]3CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C32H31BrN4O8S/c1-32(2)44-26-17-34(46(42,43)28-10-6-5-9-23(28)37(40)41)15-24-29(19-11-13-20(33)14-12-19)25(35(24)18-27(26)45-32)16-36-30(38)21-7-3-4-8-22(21)31(36)39/h3-14,24-27,29H,15-18H2,1-2H3/t24-,25+,26+,27+,29-/m1/s1
InChIKeyKSTVSPDBTZUVMK-VOVYINIXSA-N
MW711.59 g/mol
LogP4.01
Rot. Bonds6

About 2-[[(1S,4R,5S,6S,10S)-5-(4-bromophenyl)-12,12-dimethyl-8-(2-nitrophenyl)sulfonyl-11,13-dioxa-3,8-diazatricyclo[8.3.0.03,6]tridecan-4-yl]methyl]isoindole-1,3-dione

2-[[(1S,4R,5S,6S,10S)-5-(4-bromophenyl)-12,12-dimethyl-8-(2-nitrophenyl)sulfonyl-11,13-dioxa-3,8-diazatricyclo[8.3.0.03,6]tridecan-4-yl]methyl]isoindole-1,3-dione (PubChem CID 164775669) has the molecular formula C32H31BrN4O8S and a molecular weight of 711.59 g/mol. Its IUPAC name is 2-[[(1S,4R,5S,6S,10S)-5-(4-bromophenyl)-12,12-dimethyl-8-(2-nitrophenyl)sulfonyl-11,13-dioxa-3,8-diazatricyclo[8.3.0.03,6]tridecan-4-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[(1S,4R,5S,6S,10S)-5-(4-bromophenyl)-12,12-dimethyl-8-(2-nitrophenyl)sulfonyl-11,13-dioxa-3,8-diazatricyclo[8.3.0.03,6]tridecan-4-yl]methyl]isoindole-1,3-dione
PubChem CID164775669
Molecular FormulaC32H31BrN4O8S
Molecular Weight711.59 g/mol
Exact Mass710.10
IUPAC Name2-[[(1S,4R,5S,6S,10S)-5-(4-bromophenyl)-12,12-dimethyl-8-(2-nitrophenyl)sulfonyl-11,13-dioxa-3,8-diazatricyclo[8.3.0.03,6]tridecan-4-yl]methyl]isoindole-1,3-dione
SMILESCC1(C)O[C@H]2CN3[C@H](CN(S(=O)(=O)c4ccccc4[N+](=O)[O-])C[C@@H]2O1)[C@@H](c1ccc(Br)cc1)[C@@H]3CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C32H31BrN4O8S/c1-32(2)44-26-17-34(46(42,43)28-10-6-5-9-23(28)37(40)41)15-24-29(19-11-13-20(33)14-12-19)25(35(24)18-27(26)45-32)16-36-30(38)21-7-3-4-8-22(21)31(36)39/h3-14,24-27,29H,15-18H2,1-2H3/t24-,25+,26+,27+,29-/m1/s1
InChIKeyKSTVSPDBTZUVMK-VOVYINIXSA-N
XLogP4.01
TPSA139.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500711.59
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,4R,5S,6S,10S)-5-(4-bromophenyl)-12,12-dimethyl-8-(2-nitrophenyl)sulfonyl-11,13-dioxa-3,8-diazatricyclo[8.3.0.03,6]tridecan-4-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[(1S,4R,5S,6S,10S)-5-(4-bromophenyl)-12,12-dimethyl-8-(2-nitrophenyl)sulfonyl-11,13-dioxa-3,8-diazatricyclo[8.3.0.03,6]tridecan-4-yl]methyl]isoindole-1,3-dione (CID 164775669) is 2-[[(1S,4R,5S,6S,10S)-5-(4-bromophenyl)-12,12-dimethyl-8-(2-nitrophenyl)sulfonyl-11,13-dioxa-3,8-diazatricyclo[8.3.0.03,6]tridecan-4-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[(1S,4R,5S,6S,10S)-5-(4-bromophenyl)-12,12-dimethyl-8-(2-nitrophenyl)sulfonyl-11,13-dioxa-3,8-diazatricyclo[8.3.0.03,6]tridecan-4-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[(1S,4R,5S,6S,10S)-5-(4-bromophenyl)-12,12-dimethyl-8-(2-nitrophenyl)sulfonyl-11,13-dioxa-3,8-diazatricyclo[8.3.0.03,6]tridecan-4-yl]methyl]isoindole-1,3-dione is CC1(C)O[C@H]2CN3[C@H](CN(S(=O)(=O)c4ccccc4[N+](=O)[O-])C[C@@H]2O1)[C@@H](c1ccc(Br)cc1)[C@@H]3CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[[(1S,4R,5S,6S,10S)-5-(4-bromophenyl)-12,12-dimethyl-8-(2-nitrophenyl)sulfonyl-11,13-dioxa-3,8-diazatricyclo[8.3.0.03,6]tridecan-4-yl]methyl]isoindole-1,3-dione?
The InChIKey is KSTVSPDBTZUVMK-VOVYINIXSA-N. The full InChI is InChI=1S/C32H31BrN4O8S/c1-32(2)44-26-17-34(46(42,43)28-10-6-5-9-23(28)37(40)41)15-24-29(19-11-13-20(33)14-12-19)25(35(24)18-27(26)45-32)16-36-30(38)21-7-3-4-8-22(21)31(36)39/h3-14,24-27,29H,15-18H2,1-2H3/t24-,25+,26+,27+,29-/m1/s1.
What are the key properties of 2-[[(1S,4R,5S,6S,10S)-5-(4-bromophenyl)-12,12-dimethyl-8-(2-nitrophenyl)sulfonyl-11,13-dioxa-3,8-diazatricyclo[8.3.0.03,6]tridecan-4-yl]methyl]isoindole-1,3-dione?
2-[[(1S,4R,5S,6S,10S)-5-(4-bromophenyl)-12,12-dimethyl-8-(2-nitrophenyl)sulfonyl-11,13-dioxa-3,8-diazatricyclo[8.3.0.03,6]tridecan-4-yl]methyl]isoindole-1,3-dione has a molecular weight of 711.59 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,4R,5S,6S,10S)-5-(4-bromophenyl)-12,12-dimethyl-8-(2-nitrophenyl)sulfonyl-11,13-dioxa-3,8-diazatricyclo[8.3.0.03,6]tridecan-4-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 164775669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).