2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]benzamide

C38H37N3O4S — CID 99943824

IUPAC2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]benzamide
SMILESCc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)cc1
InChIInChI=1S/C38H37N3O4S/c1-27-17-23-33(24-18-27)46(44,45)41(26-28-11-6-5-7-12-28)35-16-9-8-15-34(35)37(43)40-32-14-10-13-31(25-32)39-36(42)29-19-21-30(22-20-29)38(2,3)4/h5-25H,26H2,1-4H3,(H,39,42)(H,40,43)
InChIKeyQJXTWXYOCCEIFD-UHFFFAOYSA-N
MW631.80 g/mol
LogP8.19
Rot. Bonds9

About 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]benzamide

2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]benzamide (PubChem CID 99943824) has the molecular formula C38H37N3O4S and a molecular weight of 631.80 g/mol. Its IUPAC name is 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]benzamide.

Molecular Properties

Compound Name2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]benzamide
PubChem CID99943824
Molecular FormulaC38H37N3O4S
Molecular Weight631.80 g/mol
Exact Mass631.25
IUPAC Name2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]benzamide
SMILESCc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)cc1
InChIInChI=1S/C38H37N3O4S/c1-27-17-23-33(24-18-27)46(44,45)41(26-28-11-6-5-7-12-28)35-16-9-8-15-34(35)37(43)40-32-14-10-13-31(25-32)39-36(42)29-19-21-30(22-20-29)38(2,3)4/h5-25H,26H2,1-4H3,(H,39,42)(H,40,43)
InChIKeyQJXTWXYOCCEIFD-UHFFFAOYSA-N
XLogP8.19
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.80
LogP ≤ 58.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(4-tert-butylbenzoyl)phenyl]-2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzamide
CID 99942740
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[3-[methyl(methylsulfonyl)amino]phenyl]benzamide
CID 982875
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-(3-methylphenyl)benzamide
CID 2262005
N-[3-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]amino]phenyl]-4-tert-butylbenzamide
CID 43901818
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide
CID 100552121
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[4-(trifluoromethyl)phenyl]benzamide
CID 1284888
4-tert-butyl-N-[3-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]phenyl]benzamide
CID 43902495
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(1R)-1-(4-methylphenyl)ethyl]benzamide
CID 92675422
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(R)-(4-methylphenyl)-phenylmethyl]benzamide
CID 94862659
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-(2,5-dimethoxyphenyl)benzamide
CID 17312901
2-[benzenesulfonyl(benzyl)amino]-N-tert-butylbenzamide
CID 1129961
N-(3-acetylphenyl)-2-[benzyl(methylsulfonyl)amino]benzamide
CID 1361093

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]benzamide?
The IUPAC name of 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]benzamide (CID 99943824) is 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]benzamide.
What is the SMILES notation for 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]benzamide?
The canonical SMILES for 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]benzamide is Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)cc1.
What is the InChIKey of 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]benzamide?
The InChIKey is QJXTWXYOCCEIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37N3O4S/c1-27-17-23-33(24-18-27)46(44,45)41(26-28-11-6-5-7-12-28)35-16-9-8-15-34(35)37(43)40-32-14-10-13-31(25-32)39-36(42)29-19-21-30(22-20-29)38(2,3)4/h5-25H,26H2,1-4H3,(H,39,42)(H,40,43).
What are the key properties of 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]benzamide?
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]benzamide has a molecular weight of 631.80 g/mol, XLogP of 8.19, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]benzamide is sourced from PubChem (CID 99943824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).