2-[3-[(1R,9S,11S)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-sulfamoylphenyl)acetamide

C33H27FN4O7S3 — CID 43851540

IUPAC2-[3-[(1R,9S,11S)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-sulfamoylphenyl)acetamide
SMILESNS(=O)(=O)c1ccc(NC(=O)COc2cccc([C@H]3c4sc(=O)[nH]c4SC4C3[C@H]3C[C@@H]4C4C(=O)N(c5ccc(F)cc5)C(=O)C43)c2)cc1
InChIInChI=1S/C33H27FN4O7S3/c34-16-4-8-18(9-5-16)38-31(40)26-21-13-22(27(26)32(38)41)28-25(21)24(29-30(46-28)37-33(42)47-29)15-2-1-3-19(12-15)45-14-23(39)36-17-6-10-20(11-7-17)48(35,43)44/h1-12,21-22,24-28H,13-14H2,(H,36,39)(H,37,42)(H2,35,43,44)/t21-,22-,24-,25?,26?,27?,28?/m1/s1
InChIKeyIZXSISGPUPFITE-YINRSXHUSA-N
MW706.80 g/mol
LogP3.92
Rot. Bonds7

About 2-[3-[(1R,9S,11S)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-sulfamoylphenyl)acetamide

2-[3-[(1R,9S,11S)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-sulfamoylphenyl)acetamide (PubChem CID 43851540) has the molecular formula C33H27FN4O7S3 and a molecular weight of 706.80 g/mol. Its IUPAC name is 2-[3-[(1R,9S,11S)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-sulfamoylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-[(1R,9S,11S)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-sulfamoylphenyl)acetamide
PubChem CID43851540
Molecular FormulaC33H27FN4O7S3
Molecular Weight706.80 g/mol
Exact Mass706.10
IUPAC Name2-[3-[(1R,9S,11S)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-sulfamoylphenyl)acetamide
SMILESNS(=O)(=O)c1ccc(NC(=O)COc2cccc([C@H]3c4sc(=O)[nH]c4SC4C3[C@H]3C[C@@H]4C4C(=O)N(c5ccc(F)cc5)C(=O)C43)c2)cc1
InChIInChI=1S/C33H27FN4O7S3/c34-16-4-8-18(9-5-16)38-31(40)26-21-13-22(27(26)32(38)41)28-25(21)24(29-30(46-28)37-33(42)47-29)15-2-1-3-19(12-15)45-14-23(39)36-17-6-10-20(11-7-17)48(35,43)44/h1-12,21-22,24-28H,13-14H2,(H,36,39)(H,37,42)(H2,35,43,44)/t21-,22-,24-,25?,26?,27?,28?/m1/s1
InChIKeyIZXSISGPUPFITE-YINRSXHUSA-N
XLogP3.92
TPSA168.73 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500706.80
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[3-[(1R,9S,11S)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-sulfamoylphenyl)acetamide with MolForge

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Related Compounds

2-[3-[(9S)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-sulfamoylphenyl)acetamide
CID 78578561
2-[3-[(1R,9S,11S)-14-(4-nitrophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-sulfamoylphenyl)acetamide
CID 43850910
2-[3-[(1R,9S,11S)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-hydroxyphenyl)acetamide
CID 43851545
ethyl 4-[[2-[3-[(9S)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetyl]amino]benzoate
CID 78580583
ethyl 4-[(1R,9S,11S)-9-[3-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate
CID 43850781
2-[3-[(1R,9S,11S)-14-(4-bromophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-chlorophenyl)acetamide
CID 43850527
2-[3-[(9S)-14-(4-chlorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-hydroxyphenyl)acetamide
CID 78581510
3-methyl-2-[(9S)-6,13,15-trioxo-9-[3-[2-oxo-2-(4-sulfamoylanilino)ethoxy]phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid
CID 19255846
2-[4-[(1R,9S,11S)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-phenylacetamide
CID 43851516
2-[2-ethoxy-4-[(1R,2R,9R,10R,11S,12S,16R)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-sulfamoylphenyl)acetamide
CID 19253364
2-[4-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-methylphenyl)acetamide
CID 19253558
N-(4-fluorophenyl)-2-[4-[(9S)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide
CID 78579107

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1R,9S,11S)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-sulfamoylphenyl)acetamide?
The IUPAC name of 2-[3-[(1R,9S,11S)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-sulfamoylphenyl)acetamide (CID 43851540) is 2-[3-[(1R,9S,11S)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-sulfamoylphenyl)acetamide.
What is the SMILES notation for 2-[3-[(1R,9S,11S)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-sulfamoylphenyl)acetamide?
The canonical SMILES for 2-[3-[(1R,9S,11S)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-sulfamoylphenyl)acetamide is NS(=O)(=O)c1ccc(NC(=O)COc2cccc([C@H]3c4sc(=O)[nH]c4SC4C3[C@H]3C[C@@H]4C4C(=O)N(c5ccc(F)cc5)C(=O)C43)c2)cc1.
What is the InChIKey of 2-[3-[(1R,9S,11S)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-sulfamoylphenyl)acetamide?
The InChIKey is IZXSISGPUPFITE-YINRSXHUSA-N. The full InChI is InChI=1S/C33H27FN4O7S3/c34-16-4-8-18(9-5-16)38-31(40)26-21-13-22(27(26)32(38)41)28-25(21)24(29-30(46-28)37-33(42)47-29)15-2-1-3-19(12-15)45-14-23(39)36-17-6-10-20(11-7-17)48(35,43)44/h1-12,21-22,24-28H,13-14H2,(H,36,39)(H,37,42)(H2,35,43,44)/t21-,22-,24-,25?,26?,27?,28?/m1/s1.
What are the key properties of 2-[3-[(1R,9S,11S)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-sulfamoylphenyl)acetamide?
2-[3-[(1R,9S,11S)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-sulfamoylphenyl)acetamide has a molecular weight of 706.80 g/mol, XLogP of 3.92, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1R,9S,11S)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-sulfamoylphenyl)acetamide is sourced from PubChem (CID 43851540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).