2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide

C35H45N3O4S — CID 132636246

IUPAC2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCCC(C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C35H45N3O4S/c1-5-33(35(40)36-30-15-8-6-9-16-30)37(24-28-14-12-13-27(4)23-28)34(39)25-38(31-21-19-29(20-22-31)26(2)3)43(41,42)32-17-10-7-11-18-32/h7,10-14,17-23,26,30,33H,5-6,8-9,15-16,24-25H2,1-4H3,(H,36,40)
InChIKeyUHCNHHVRWLUNKY-UHFFFAOYSA-N
MW603.83 g/mol
LogP6.57
Rot. Bonds12

About 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide

2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide (PubChem CID 132636246) has the molecular formula C35H45N3O4S and a molecular weight of 603.83 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
PubChem CID132636246
Molecular FormulaC35H45N3O4S
Molecular Weight603.83 g/mol
Exact Mass603.31
IUPAC Name2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCCC(C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C35H45N3O4S/c1-5-33(35(40)36-30-15-8-6-9-16-30)37(24-28-14-12-13-27(4)23-28)34(39)25-38(31-21-19-29(20-22-31)26(2)3)43(41,42)32-17-10-7-11-18-32/h7,10-14,17-23,26,30,33H,5-6,8-9,15-16,24-25H2,1-4H3,(H,36,40)
InChIKeyUHCNHHVRWLUNKY-UHFFFAOYSA-N
XLogP6.57
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.83
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132633685
2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132631207
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132628869
(2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide
CID 100537751
(2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide
CID 100582210
(2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100536227
2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132633637
2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132640764
(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 125061822
N-cyclopentyl-2-[(3-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide
CID 132633681
(2S)-N-cyclohexyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100538828
(2R)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100563295

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide (CID 132636246) is 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide is CCC(C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
The InChIKey is UHCNHHVRWLUNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N3O4S/c1-5-33(35(40)36-30-15-8-6-9-16-30)37(24-28-14-12-13-27(4)23-28)34(39)25-38(31-21-19-29(20-22-31)26(2)3)43(41,42)32-17-10-7-11-18-32/h7,10-14,17-23,26,30,33H,5-6,8-9,15-16,24-25H2,1-4H3,(H,36,40).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide has a molecular weight of 603.83 g/mol, XLogP of 6.57, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 132636246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).