N-[3-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]phenyl]-4-tert-butylbenzamide

C32H32ClN3O5S — CID 43902057

IUPACN-[3-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]phenyl]-4-tert-butylbenzamide
SMILESCOc1ccc(Cl)cc1N(CC(=O)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H32ClN3O5S/c1-32(2,3)23-15-13-22(14-16-23)31(38)35-26-10-8-9-25(20-26)34-30(37)21-36(28-19-24(33)17-18-29(28)41-4)42(39,40)27-11-6-5-7-12-27/h5-20H,21H2,1-4H3,(H,34,37)(H,35,38)
InChIKeyYJPAKMJNMXJPMW-UHFFFAOYSA-N
MW606.14 g/mol
LogP6.73
Rot. Bonds9

About N-[3-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]phenyl]-4-tert-butylbenzamide

N-[3-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]phenyl]-4-tert-butylbenzamide (PubChem CID 43902057) has the molecular formula C32H32ClN3O5S and a molecular weight of 606.14 g/mol. Its IUPAC name is N-[3-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]phenyl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[3-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]phenyl]-4-tert-butylbenzamide
PubChem CID43902057
Molecular FormulaC32H32ClN3O5S
Molecular Weight606.14 g/mol
Exact Mass605.18
IUPAC NameN-[3-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]phenyl]-4-tert-butylbenzamide
SMILESCOc1ccc(Cl)cc1N(CC(=O)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H32ClN3O5S/c1-32(2,3)23-15-13-22(14-16-23)31(38)35-26-10-8-9-25(20-26)34-30(37)21-36(28-19-24(33)17-18-29(28)41-4)42(39,40)27-11-6-5-7-12-27/h5-20H,21H2,1-4H3,(H,34,37)(H,35,38)
InChIKeyYJPAKMJNMXJPMW-UHFFFAOYSA-N
XLogP6.73
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.14
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]-N-[3-(4-tert-butylbenzoyl)phenyl]acetamide
CID 43902069
4-tert-butyl-N-[3-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetyl]amino]phenyl]benzamide
CID 43900632
N-(4-acetamidophenyl)-2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetamide
CID 1308866
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-(3-chloro-4-fluorophenyl)acetamide
CID 126033701
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-pyridin-3-ylacetamide
CID 1148684
4-tert-butyl-N-[3-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]phenyl]benzamide
CID 43902609
N-[3-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]amino]phenyl]-4-tert-butylbenzamide
CID 43901818
4-tert-butyl-N-[3-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]phenyl]benzamide
CID 99957213
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-(2-chlorophenyl)acetamide
CID 1372126
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]acetamide
CID 43880647
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-(3-methoxyphenyl)acetamide
CID 30170103
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]acetamide
CID 43882064

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]phenyl]-4-tert-butylbenzamide?
The IUPAC name of N-[3-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]phenyl]-4-tert-butylbenzamide (CID 43902057) is N-[3-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]phenyl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[3-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]phenyl]-4-tert-butylbenzamide?
The canonical SMILES for N-[3-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]phenyl]-4-tert-butylbenzamide is COc1ccc(Cl)cc1N(CC(=O)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[3-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]phenyl]-4-tert-butylbenzamide?
The InChIKey is YJPAKMJNMXJPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClN3O5S/c1-32(2,3)23-15-13-22(14-16-23)31(38)35-26-10-8-9-25(20-26)34-30(37)21-36(28-19-24(33)17-18-29(28)41-4)42(39,40)27-11-6-5-7-12-27/h5-20H,21H2,1-4H3,(H,34,37)(H,35,38).
What are the key properties of N-[3-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]phenyl]-4-tert-butylbenzamide?
N-[3-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]phenyl]-4-tert-butylbenzamide has a molecular weight of 606.14 g/mol, XLogP of 6.73, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]phenyl]-4-tert-butylbenzamide is sourced from PubChem (CID 43902057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).