2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide

C38H43N3O4S — CID 133175607

IUPAC2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide
SMILESCc1cc(C)cc(N(CC(=O)N(Cc2ccccc2)C(Cc2ccccc2)C(=O)NC2CCCCC2)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C38H43N3O4S/c1-29-23-30(2)25-34(24-29)41(46(44,45)35-21-13-6-14-22-35)28-37(42)40(27-32-17-9-4-10-18-32)36(26-31-15-7-3-8-16-31)38(43)39-33-19-11-5-12-20-33/h3-4,6-10,13-18,21-25,33,36H,5,11-12,19-20,26-28H2,1-2H3,(H,39,43)
InChIKeyLEWBFZLPQMPCBP-UHFFFAOYSA-N
MW637.85 g/mol
LogP6.59
Rot. Bonds12

About 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide

2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 133175607) has the molecular formula C38H43N3O4S and a molecular weight of 637.85 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID133175607
Molecular FormulaC38H43N3O4S
Molecular Weight637.85 g/mol
Exact Mass637.30
IUPAC Name2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide
SMILESCc1cc(C)cc(N(CC(=O)N(Cc2ccccc2)C(Cc2ccccc2)C(=O)NC2CCCCC2)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C38H43N3O4S/c1-29-23-30(2)25-34(24-29)41(46(44,45)35-21-13-6-14-22-35)28-37(42)40(27-32-17-9-4-10-18-32)36(26-31-15-7-3-8-16-31)38(43)39-33-19-11-5-12-20-33/h3-4,6-10,13-18,21-25,33,36H,5,11-12,19-20,26-28H2,1-2H3,(H,39,43)
InChIKeyLEWBFZLPQMPCBP-UHFFFAOYSA-N
XLogP6.59
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.85
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125084765
2-[benzyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175652
2-[benzyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133196572
2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133252491
(2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100581690
(2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100607008
(2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125076707
(2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100586515
(2S)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100586540
(2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125105018
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125086676
2-[(3-chlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177303

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide (CID 133175607) is 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide is Cc1cc(C)cc(N(CC(=O)N(Cc2ccccc2)C(Cc2ccccc2)C(=O)NC2CCCCC2)S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is LEWBFZLPQMPCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43N3O4S/c1-29-23-30(2)25-34(24-29)41(46(44,45)35-21-13-6-14-22-35)28-37(42)40(27-32-17-9-4-10-18-32)36(26-31-15-7-3-8-16-31)38(43)39-33-19-11-5-12-20-33/h3-4,6-10,13-18,21-25,33,36H,5,11-12,19-20,26-28H2,1-2H3,(H,39,43).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide?
2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 637.85 g/mol, XLogP of 6.59, 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)-3,5-dimethylanilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 133175607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).