N-butyl-2-[(4-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide

C41H42FN3O5S — CID 133232342

IUPACN-butyl-2-[(4-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C41H42FN3O5S/c1-3-4-27-43-41(47)39(28-32-11-7-5-8-12-32)44(29-33-17-19-34(42)20-18-33)40(46)30-45(51(48,49)38-25-15-31(2)16-26-38)35-21-23-37(24-22-35)50-36-13-9-6-10-14-36/h5-26,39H,3-4,27-30H2,1-2H3,(H,43,47)
InChIKeyIXJGUSHWCKWURM-UHFFFAOYSA-N
MW707.87 g/mol
LogP7.68
Rot. Bonds16

About N-butyl-2-[(4-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide

N-butyl-2-[(4-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 133232342) has the molecular formula C41H42FN3O5S and a molecular weight of 707.87 g/mol. Its IUPAC name is N-butyl-2-[(4-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-butyl-2-[(4-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide
PubChem CID133232342
Molecular FormulaC41H42FN3O5S
Molecular Weight707.87 g/mol
Exact Mass707.28
IUPAC NameN-butyl-2-[(4-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C41H42FN3O5S/c1-3-4-27-43-41(47)39(28-32-11-7-5-8-12-32)44(29-33-17-19-34(42)20-18-33)40(46)30-45(51(48,49)38-25-15-31(2)16-26-38)35-21-23-37(24-22-35)50-36-13-9-6-10-14-36/h5-26,39H,3-4,27-30H2,1-2H3,(H,43,47)
InChIKeyIXJGUSHWCKWURM-UHFFFAOYSA-N
XLogP7.68
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.87
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-butyl-2-[(4-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[benzyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100580902
(2R)-N-butyl-2-[[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100603117
(2S)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100599713
(2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide
CID 100639860
(2R)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenylpropanamide
CID 100635850
(2R)-N-butyl-2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100602204
N-butyl-2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133258150
2-[benzyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-butylbutanamide
CID 132755053
N-butyl-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133204661
(2R)-N-butyl-2-[(4-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100657020
2-[benzyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133152479
(2R)-2-[benzyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100580781

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(4-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of N-butyl-2-[(4-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide (CID 133232342) is N-butyl-2-[(4-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-butyl-2-[(4-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-butyl-2-[(4-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-butyl-2-[(4-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide?
The InChIKey is IXJGUSHWCKWURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42FN3O5S/c1-3-4-27-43-41(47)39(28-32-11-7-5-8-12-32)44(29-33-17-19-34(42)20-18-33)40(46)30-45(51(48,49)38-25-15-31(2)16-26-38)35-21-23-37(24-22-35)50-36-13-9-6-10-14-36/h5-26,39H,3-4,27-30H2,1-2H3,(H,43,47).
What are the key properties of N-butyl-2-[(4-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide?
N-butyl-2-[(4-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 707.87 g/mol, XLogP of 7.68, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(4-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133232342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).