4-tert-butyl-N-[3-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]phenyl]benzamide

C33H34ClN3O5S — CID 43902609

IUPAC4-tert-butyl-N-[3-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]phenyl]benzamide
SMILESCOc1ccc(N(CC(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)S(=O)(=O)c2ccc(C)cc2)cc1Cl
InChIInChI=1S/C33H34ClN3O5S/c1-22-9-16-28(17-10-22)43(40,41)37(27-15-18-30(42-5)29(34)20-27)21-31(38)35-25-7-6-8-26(19-25)36-32(39)23-11-13-24(14-12-23)33(2,3)4/h6-20H,21H2,1-5H3,(H,35,38)(H,36,39)
InChIKeyDIAFJNAHKPONKO-UHFFFAOYSA-N
MW620.17 g/mol
LogP7.04
Rot. Bonds9

About 4-tert-butyl-N-[3-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]phenyl]benzamide

4-tert-butyl-N-[3-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]phenyl]benzamide (PubChem CID 43902609) has the molecular formula C33H34ClN3O5S and a molecular weight of 620.17 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]phenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]phenyl]benzamide
PubChem CID43902609
Molecular FormulaC33H34ClN3O5S
Molecular Weight620.17 g/mol
Exact Mass619.19
IUPAC Name4-tert-butyl-N-[3-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]phenyl]benzamide
SMILESCOc1ccc(N(CC(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)S(=O)(=O)c2ccc(C)cc2)cc1Cl
InChIInChI=1S/C33H34ClN3O5S/c1-22-9-16-28(17-10-22)43(40,41)37(27-15-18-30(42-5)29(34)20-27)21-31(38)35-25-7-6-8-26(19-25)36-32(39)23-11-13-24(14-12-23)33(2,3)4/h6-20H,21H2,1-5H3,(H,35,38)(H,36,39)
InChIKeyDIAFJNAHKPONKO-UHFFFAOYSA-N
XLogP7.04
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.17
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-tert-butyl-N-[3-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]phenyl]benzamide
CID 43902495
N-[3-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]amino]phenyl]-4-tert-butylbenzamide
CID 43901818
N-(3-chloro-4-methoxyphenyl)-2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 1339298
2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-(4-methoxyphenyl)acetamide
CID 3885413
N-[3-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]phenyl]-4-tert-butylbenzamide
CID 43902057
N-[3-(4-tert-butylbenzoyl)phenyl]-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetamide
CID 99952852
N-[3-(4-tert-butylbenzoyl)phenyl]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43902281
2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(3-chloro-4-methoxyphenyl)acetamide
CID 51344163
2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1363486
2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[4-(cyanomethyl)phenyl]acetamide
CID 1278378
4-tert-butyl-N-[3-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetyl]amino]phenyl]benzamide
CID 43900632
N-(3-chloro-4-methoxyphenyl)-2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 2280526

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]phenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[3-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]phenyl]benzamide (CID 43902609) is 4-tert-butyl-N-[3-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]phenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[3-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]phenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[3-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]phenyl]benzamide is COc1ccc(N(CC(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)S(=O)(=O)c2ccc(C)cc2)cc1Cl.
What is the InChIKey of 4-tert-butyl-N-[3-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]phenyl]benzamide?
The InChIKey is DIAFJNAHKPONKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClN3O5S/c1-22-9-16-28(17-10-22)43(40,41)37(27-15-18-30(42-5)29(34)20-27)21-31(38)35-25-7-6-8-26(19-25)36-32(39)23-11-13-24(14-12-23)33(2,3)4/h6-20H,21H2,1-5H3,(H,35,38)(H,36,39).
What are the key properties of 4-tert-butyl-N-[3-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]phenyl]benzamide?
4-tert-butyl-N-[3-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]phenyl]benzamide has a molecular weight of 620.17 g/mol, XLogP of 7.04, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]phenyl]benzamide is sourced from PubChem (CID 43902609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).