(1S,10S,11R)-4-bromo-9,15-dioxo-N-(4-sulfamoylphenyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-11-carboxamide

C20H14BrN3O6S3 — CID 98151008

IUPAC(1S,10S,11R)-4-bromo-9,15-dioxo-N-(4-sulfamoylphenyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-11-carboxamide
SMILESNS(=O)(=O)c1ccc(NC(=O)[C@@H]2Sc3[nH]c(=O)sc3[C@@H]3c4cc(Br)ccc4OC(=O)[C@H]32)cc1
InChIInChI=1S/C20H14BrN3O6S3/c21-8-1-6-12-11(7-8)13-14(19(26)30-12)15(31-18-16(13)32-20(27)24-18)17(25)23-9-2-4-10(5-3-9)33(22,28)29/h1-7,13-15H,(H,23,25)(H,24,27)(H2,22,28,29)/t13-,14-,15-/m1/s1
InChIKeyGVXFLXRNUUZJOC-RBSFLKMASA-N
MW568.45 g/mol
LogP2.63
Rot. Bonds3

About (1S,10S,11R)-4-bromo-9,15-dioxo-N-(4-sulfamoylphenyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-11-carboxamide

(1S,10S,11R)-4-bromo-9,15-dioxo-N-(4-sulfamoylphenyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-11-carboxamide (PubChem CID 98151008) has the molecular formula C20H14BrN3O6S3 and a molecular weight of 568.45 g/mol. Its IUPAC name is (1S,10S,11R)-4-bromo-9,15-dioxo-N-(4-sulfamoylphenyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-11-carboxamide.

Molecular Properties

Compound Name(1S,10S,11R)-4-bromo-9,15-dioxo-N-(4-sulfamoylphenyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-11-carboxamide
PubChem CID98151008
Molecular FormulaC20H14BrN3O6S3
Molecular Weight568.45 g/mol
Exact Mass566.92
IUPAC Name(1S,10S,11R)-4-bromo-9,15-dioxo-N-(4-sulfamoylphenyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-11-carboxamide
SMILESNS(=O)(=O)c1ccc(NC(=O)[C@@H]2Sc3[nH]c(=O)sc3[C@@H]3c4cc(Br)ccc4OC(=O)[C@H]32)cc1
InChIInChI=1S/C20H14BrN3O6S3/c21-8-1-6-12-11(7-8)13-14(19(26)30-12)15(31-18-16(13)32-20(27)24-18)17(25)23-9-2-4-10(5-3-9)33(22,28)29/h1-7,13-15H,(H,23,25)(H,24,27)(H2,22,28,29)/t13-,14-,15-/m1/s1
InChIKeyGVXFLXRNUUZJOC-RBSFLKMASA-N
XLogP2.63
TPSA148.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.45
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,10S,11R)-4-bromo-9,15-dioxo-N-(4-sulfamoylphenyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-11-carboxamide with MolForge

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Related Compounds

(1R,10R,11R)-N-(4-fluorophenyl)-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-11-carboxamide
CID 35581437
(1R,10S,11S)-N-(4-fluorophenyl)-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-11-carboxamide
CID 51680062
(1R,2R,4S,5R,6S,15S,22R)-12-bromo-N-(4-methylphenyl)-7,18-dioxo-8-oxa-17,21-dithia-19-azahexacyclo[13.7.0.02,6.04,22.09,14.016,20]docosa-9(14),10,12,16(20)-tetraene-5-carboxamide
CID 98144510
(1R,2R,4S,5S,6S,15S,22R)-12-bromo-N-(4-methylphenyl)-7,18-dioxo-8-oxa-17,21-dithia-19-azahexacyclo[13.7.0.02,6.04,22.09,14.016,20]docosa-9(14),10,12,16(20)-tetraene-5-carboxamide
CID 98144509
(1R,10S,11R)-4-bromo-11-(4-chlorophenyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-9,15-dione
CID 124770788
(1S,10S,11S)-N-(2-methylphenyl)-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-11-carboxamide
CID 51680054
(1R,10S,11S)-4-methyl-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-11-carboxylic acid
CID 11888093
(1R,10S,11R)-4,6-dibromo-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-11-carboxylic acid
CID 1188147
(1S,10S,11S)-4-methoxycarbonyl-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-11-carboxylate
CID 6592337
(1R,2R,4R,5R,6R,15R,22R)-12-bromo-7,18-dioxo-8-oxa-17,21-dithia-19-azahexacyclo[13.7.0.02,6.04,22.09,14.016,20]docosa-9(14),10,12,16(20)-tetraene-5-carboxylic acid
CID 98142061
(1R,2R,4R,5R,6R,15R,22S)-12-bromo-7,18-dioxo-8-oxa-17,21-dithia-19-azahexacyclo[13.7.0.02,6.04,22.09,14.016,20]docosa-9(14),10,12,16(20)-tetraene-5-carboxylic acid
CID 98142058
4-methoxycarbonyl-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-11-carboxylic acid
CID 4969913

Frequently Asked Questions

What is the IUPAC name of (1S,10S,11R)-4-bromo-9,15-dioxo-N-(4-sulfamoylphenyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-11-carboxamide?
The IUPAC name of (1S,10S,11R)-4-bromo-9,15-dioxo-N-(4-sulfamoylphenyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-11-carboxamide (CID 98151008) is (1S,10S,11R)-4-bromo-9,15-dioxo-N-(4-sulfamoylphenyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-11-carboxamide.
What is the SMILES notation for (1S,10S,11R)-4-bromo-9,15-dioxo-N-(4-sulfamoylphenyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-11-carboxamide?
The canonical SMILES for (1S,10S,11R)-4-bromo-9,15-dioxo-N-(4-sulfamoylphenyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-11-carboxamide is NS(=O)(=O)c1ccc(NC(=O)[C@@H]2Sc3[nH]c(=O)sc3[C@@H]3c4cc(Br)ccc4OC(=O)[C@H]32)cc1.
What is the InChIKey of (1S,10S,11R)-4-bromo-9,15-dioxo-N-(4-sulfamoylphenyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-11-carboxamide?
The InChIKey is GVXFLXRNUUZJOC-RBSFLKMASA-N. The full InChI is InChI=1S/C20H14BrN3O6S3/c21-8-1-6-12-11(7-8)13-14(19(26)30-12)15(31-18-16(13)32-20(27)24-18)17(25)23-9-2-4-10(5-3-9)33(22,28)29/h1-7,13-15H,(H,23,25)(H,24,27)(H2,22,28,29)/t13-,14-,15-/m1/s1.
What are the key properties of (1S,10S,11R)-4-bromo-9,15-dioxo-N-(4-sulfamoylphenyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-11-carboxamide?
(1S,10S,11R)-4-bromo-9,15-dioxo-N-(4-sulfamoylphenyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-11-carboxamide has a molecular weight of 568.45 g/mol, XLogP of 2.63, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10S,11R)-4-bromo-9,15-dioxo-N-(4-sulfamoylphenyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-11-carboxamide is sourced from PubChem (CID 98151008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).