2-[[2-[benzyl-(4-methylphenyl)sulfonylamino]benzoyl]amino]-N-[(1R)-1-phenylethyl]benzamide

C36H33N3O4S — CID 126116430

IUPAC2-[[2-[benzyl-(4-methylphenyl)sulfonylamino]benzoyl]amino]-N-[(1R)-1-phenylethyl]benzamide
SMILESCc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)cc1
InChIInChI=1S/C36H33N3O4S/c1-26-21-23-30(24-22-26)44(42,43)39(25-28-13-5-3-6-14-28)34-20-12-10-18-32(34)36(41)38-33-19-11-9-17-31(33)35(40)37-27(2)29-15-7-4-8-16-29/h3-24,27H,25H2,1-2H3,(H,37,40)(H,38,41)/t27-/m1/s1
InChIKeyRKJGIAJMZAXXAU-HHHXNRCGSA-N
MW603.74 g/mol
LogP7.13
Rot. Bonds10

About 2-[[2-[benzyl-(4-methylphenyl)sulfonylamino]benzoyl]amino]-N-[(1R)-1-phenylethyl]benzamide

2-[[2-[benzyl-(4-methylphenyl)sulfonylamino]benzoyl]amino]-N-[(1R)-1-phenylethyl]benzamide (PubChem CID 126116430) has the molecular formula C36H33N3O4S and a molecular weight of 603.74 g/mol. Its IUPAC name is 2-[[2-[benzyl-(4-methylphenyl)sulfonylamino]benzoyl]amino]-N-[(1R)-1-phenylethyl]benzamide.

Molecular Properties

Compound Name2-[[2-[benzyl-(4-methylphenyl)sulfonylamino]benzoyl]amino]-N-[(1R)-1-phenylethyl]benzamide
PubChem CID126116430
Molecular FormulaC36H33N3O4S
Molecular Weight603.74 g/mol
Exact Mass603.22
IUPAC Name2-[[2-[benzyl-(4-methylphenyl)sulfonylamino]benzoyl]amino]-N-[(1R)-1-phenylethyl]benzamide
SMILESCc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)cc1
InChIInChI=1S/C36H33N3O4S/c1-26-21-23-30(24-22-26)44(42,43)39(25-28-13-5-3-6-14-28)34-20-12-10-18-32(34)36(41)38-33-19-11-9-17-31(33)35(40)37-27(2)29-15-7-4-8-16-29/h3-24,27H,25H2,1-2H3,(H,37,40)(H,38,41)/t27-/m1/s1
InChIKeyRKJGIAJMZAXXAU-HHHXNRCGSA-N
XLogP7.13
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.74
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-[(S)-(2-methylphenyl)-phenylmethyl]benzamide
CID 99644759
2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 133165406
2-[benzenesulfonyl(benzyl)amino]-N-[(1R)-1-(4-ethylphenyl)ethyl]benzamide
CID 100632108
2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzamide
CID 99939670
2-[[2-[benzenesulfonyl(methyl)amino]benzoyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 2207753
2-[benzenesulfonyl(benzyl)amino]-N-(2-methylphenyl)benzamide
CID 1097903
2-[[4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]benzoyl]amino]-N-[(1R)-1-phenylethyl]benzamide
CID 126143977
2-[benzenesulfonyl(benzyl)amino]-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]benzamide
CID 94015821
2-[benzenesulfonyl(benzyl)amino]-N-propan-2-ylbenzamide
CID 1203953
ethyl 2-[[2-[benzenesulfonyl(benzyl)amino]benzoyl]amino]benzoate
CID 1365080

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[benzyl-(4-methylphenyl)sulfonylamino]benzoyl]amino]-N-[(1R)-1-phenylethyl]benzamide?
The IUPAC name of 2-[[2-[benzyl-(4-methylphenyl)sulfonylamino]benzoyl]amino]-N-[(1R)-1-phenylethyl]benzamide (CID 126116430) is 2-[[2-[benzyl-(4-methylphenyl)sulfonylamino]benzoyl]amino]-N-[(1R)-1-phenylethyl]benzamide.
What is the SMILES notation for 2-[[2-[benzyl-(4-methylphenyl)sulfonylamino]benzoyl]amino]-N-[(1R)-1-phenylethyl]benzamide?
The canonical SMILES for 2-[[2-[benzyl-(4-methylphenyl)sulfonylamino]benzoyl]amino]-N-[(1R)-1-phenylethyl]benzamide is Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)cc1.
What is the InChIKey of 2-[[2-[benzyl-(4-methylphenyl)sulfonylamino]benzoyl]amino]-N-[(1R)-1-phenylethyl]benzamide?
The InChIKey is RKJGIAJMZAXXAU-HHHXNRCGSA-N. The full InChI is InChI=1S/C36H33N3O4S/c1-26-21-23-30(24-22-26)44(42,43)39(25-28-13-5-3-6-14-28)34-20-12-10-18-32(34)36(41)38-33-19-11-9-17-31(33)35(40)37-27(2)29-15-7-4-8-16-29/h3-24,27H,25H2,1-2H3,(H,37,40)(H,38,41)/t27-/m1/s1.
What are the key properties of 2-[[2-[benzyl-(4-methylphenyl)sulfonylamino]benzoyl]amino]-N-[(1R)-1-phenylethyl]benzamide?
2-[[2-[benzyl-(4-methylphenyl)sulfonylamino]benzoyl]amino]-N-[(1R)-1-phenylethyl]benzamide has a molecular weight of 603.74 g/mol, XLogP of 7.13, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[benzyl-(4-methylphenyl)sulfonylamino]benzoyl]amino]-N-[(1R)-1-phenylethyl]benzamide is sourced from PubChem (CID 126116430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).