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

C33H27N5O9S3 — CID 43850910

IUPAC2-[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
SMILESNS(=O)(=O)c1ccc(NC(=O)COc2cccc([C@H]3c4sc(=O)[nH]c4SC4C3[C@H]3C[C@@H]4C4C(=O)N(c5ccc([N+](=O)[O-])cc5)C(=O)C43)c2)cc1
InChIInChI=1S/C33H27N5O9S3/c34-50(45,46)20-10-4-16(5-11-20)35-23(39)14-47-19-3-1-2-15(12-19)24-25-21-13-22(28(25)48-30-29(24)49-33(42)36-30)27-26(21)31(40)37(32(27)41)17-6-8-18(9-7-17)38(43)44/h1-12,21-22,24-28H,13-14H2,(H,35,39)(H,36,42)(H2,34,45,46)/t21-,22-,24-,25?,26?,27?,28?/m1/s1
InChIKeyBWZNGCABHRRSTM-YINRSXHUSA-N
MW733.81 g/mol
LogP3.69
Rot. Bonds8

About 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

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 (PubChem CID 43850910) has the molecular formula C33H27N5O9S3 and a molecular weight of 733.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID43850910
Molecular FormulaC33H27N5O9S3
Molecular Weight733.81 g/mol
Exact Mass733.10
IUPAC Name2-[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
SMILESNS(=O)(=O)c1ccc(NC(=O)COc2cccc([C@H]3c4sc(=O)[nH]c4SC4C3[C@H]3C[C@@H]4C4C(=O)N(c5ccc([N+](=O)[O-])cc5)C(=O)C43)c2)cc1
InChIInChI=1S/C33H27N5O9S3/c34-50(45,46)20-10-4-16(5-11-20)35-23(39)14-47-19-3-1-2-15(12-19)24-25-21-13-22(28(25)48-30-29(24)49-33(42)36-30)27-26(21)31(40)37(32(27)41)17-6-8-18(9-7-17)38(43)44/h1-12,21-22,24-28H,13-14H2,(H,35,39)(H,36,42)(H2,34,45,46)/t21-,22-,24-,25?,26?,27?,28?/m1/s1
InChIKeyBWZNGCABHRRSTM-YINRSXHUSA-N
XLogP3.69
TPSA211.87 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.81
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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-[2-[(9S)-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 78580988
2-[4-bromo-2-[(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 43851000
2-[4-[(1R,2R,9R,10R,11S,12S,16R)-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-phenylacetamide
CID 19252926
N-(4-hydroxyphenyl)-2-[4-[(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]acetamide
CID 43850897
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
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-[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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NS(=O)(=O)c1ccc(NC(=O)COc2cccc([C@H]3c4sc(=O)[nH]c4SC4C3[C@H]3C[C@@H]4C4C(=O)N(c5ccc([N+](=O)[O-])cc5)C(=O)C43)c2)cc1.
What is the InChIKey of 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?
The InChIKey is BWZNGCABHRRSTM-YINRSXHUSA-N. The full InChI is InChI=1S/C33H27N5O9S3/c34-50(45,46)20-10-4-16(5-11-20)35-23(39)14-47-19-3-1-2-15(12-19)24-25-21-13-22(28(25)48-30-29(24)49-33(42)36-30)27-26(21)31(40)37(32(27)41)17-6-8-18(9-7-17)38(43)44/h1-12,21-22,24-28H,13-14H2,(H,35,39)(H,36,42)(H2,34,45,46)/t21-,22-,24-,25?,26?,27?,28?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 733.81 g/mol, XLogP of 3.69, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 43850910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).