2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

C38H42FN3O4S — CID 133252491

IUPAC2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCc1cc(C)cc(N(CC(=O)N(Cc2ccc(F)cc2)C(Cc2ccccc2)C(=O)NC2CCCCC2)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C38H42FN3O4S/c1-28-22-29(2)24-34(23-28)42(47(45,46)35-16-10-5-11-17-35)27-37(43)41(26-31-18-20-32(39)21-19-31)36(25-30-12-6-3-7-13-30)38(44)40-33-14-8-4-9-15-33/h3,5-7,10-13,16-24,33,36H,4,8-9,14-15,25-27H2,1-2H3,(H,40,44)
InChIKeyMSJJBGXFYZXYCG-UHFFFAOYSA-N
MW655.84 g/mol
LogP6.73
Rot. Bonds12

About 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 133252491) has the molecular formula C38H42FN3O4S and a molecular weight of 655.84 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID133252491
Molecular FormulaC38H42FN3O4S
Molecular Weight655.84 g/mol
Exact Mass655.29
IUPAC Name2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCc1cc(C)cc(N(CC(=O)N(Cc2ccc(F)cc2)C(Cc2ccccc2)C(=O)NC2CCCCC2)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C38H42FN3O4S/c1-28-22-29(2)24-34(23-28)42(47(45,46)35-16-10-5-11-17-35)27-37(43)41(26-31-18-20-32(39)21-19-31)36(25-30-12-6-3-7-13-30)38(44)40-33-14-8-4-9-15-33/h3,5-7,10-13,16-24,33,36H,4,8-9,14-15,25-27H2,1-2H3,(H,40,44)
InChIKeyMSJJBGXFYZXYCG-UHFFFAOYSA-N
XLogP6.73
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.84
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide
CID 133175607
(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
(2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100613985
2-[benzyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133196572
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248865
(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)-3,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100581690
2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133264056
(2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125065454
(2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100586515

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 133252491) is 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is Cc1cc(C)cc(N(CC(=O)N(Cc2ccc(F)cc2)C(Cc2ccccc2)C(=O)NC2CCCCC2)S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is MSJJBGXFYZXYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42FN3O4S/c1-28-22-29(2)24-34(23-28)42(47(45,46)35-16-10-5-11-17-35)27-37(43)41(26-31-18-20-32(39)21-19-31)36(25-30-12-6-3-7-13-30)38(44)40-33-14-8-4-9-15-33/h3,5-7,10-13,16-24,33,36H,4,8-9,14-15,25-27H2,1-2H3,(H,40,44).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 655.84 g/mol, XLogP of 6.73, 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]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 133252491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).