2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-4-methylphenyl]acetamide

C24H29BrN2O4S — CID 129376635

IUPAC2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-4-methylphenyl]acetamide
SMILESCCOc1ccc(NS(=O)(=O)c2cc(NC(=O)C[C@H]3C[C@H]4CC[C@H]3C4)ccc2C)cc1Br
InChIInChI=1S/C24H29BrN2O4S/c1-3-31-22-9-8-20(13-21(22)25)27-32(29,30)23-14-19(7-4-15(23)2)26-24(28)12-18-11-16-5-6-17(18)10-16/h4,7-9,13-14,16-18,27H,3,5-6,10-12H2,1-2H3,(H,26,28)/t16-,17-,18+/m0/s1
InChIKeyHNJVZRLDHHPPGH-OKZBNKHCSA-N
MW521.48 g/mol
LogP5.72
Rot. Bonds8

About 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-4-methylphenyl]acetamide

2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-4-methylphenyl]acetamide (PubChem CID 129376635) has the molecular formula C24H29BrN2O4S and a molecular weight of 521.48 g/mol. Its IUPAC name is 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-4-methylphenyl]acetamide.

Molecular Properties

Compound Name2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-4-methylphenyl]acetamide
PubChem CID129376635
Molecular FormulaC24H29BrN2O4S
Molecular Weight521.48 g/mol
Exact Mass520.10
IUPAC Name2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-4-methylphenyl]acetamide
SMILESCCOc1ccc(NS(=O)(=O)c2cc(NC(=O)C[C@H]3C[C@H]4CC[C@H]3C4)ccc2C)cc1Br
InChIInChI=1S/C24H29BrN2O4S/c1-3-31-22-9-8-20(13-21(22)25)27-32(29,30)23-14-19(7-4-15(23)2)26-24(28)12-18-11-16-5-6-17(18)10-16/h4,7-9,13-14,16-18,27H,3,5-6,10-12H2,1-2H3,(H,26,28)/t16-,17-,18+/m0/s1
InChIKeyHNJVZRLDHHPPGH-OKZBNKHCSA-N
XLogP5.72
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.48
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylphenyl]acetamide
CID 129376450
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]acetamide
CID 21175502
N-[3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-4-methylphenyl]cyclobutanecarboxamide
CID 25335431
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(4-ethoxy-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 21174722
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylacetamide
CID 11943982
N-[3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-4-methoxyphenyl]cyclohexanecarboxamide
CID 3546890
2-(2-bicyclo[2.2.1]heptanyl)-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-piperidin-1-ylphenyl]acetamide
CID 3949537
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-piperidin-1-ylphenyl]acetamide
CID 25339777
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(diethylamino)-3-[(2-methoxyphenyl)sulfamoyl]phenyl]acetamide
CID 26056890
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[3-[(3,4-dichlorophenyl)sulfonylamino]-4-methoxyphenyl]acetamide
CID 129376637
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(3,5-dimethylphenyl)acetamide
CID 7774532
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(4-methylphenyl)acetamide
CID 7733743

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-4-methylphenyl]acetamide?
The IUPAC name of 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-4-methylphenyl]acetamide (CID 129376635) is 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-4-methylphenyl]acetamide.
What is the SMILES notation for 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-4-methylphenyl]acetamide?
The canonical SMILES for 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-4-methylphenyl]acetamide is CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)C[C@H]3C[C@H]4CC[C@H]3C4)ccc2C)cc1Br.
What is the InChIKey of 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-4-methylphenyl]acetamide?
The InChIKey is HNJVZRLDHHPPGH-OKZBNKHCSA-N. The full InChI is InChI=1S/C24H29BrN2O4S/c1-3-31-22-9-8-20(13-21(22)25)27-32(29,30)23-14-19(7-4-15(23)2)26-24(28)12-18-11-16-5-6-17(18)10-16/h4,7-9,13-14,16-18,27H,3,5-6,10-12H2,1-2H3,(H,26,28)/t16-,17-,18+/m0/s1.
What are the key properties of 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-4-methylphenyl]acetamide?
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-4-methylphenyl]acetamide has a molecular weight of 521.48 g/mol, XLogP of 5.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-4-methylphenyl]acetamide is sourced from PubChem (CID 129376635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).