(2S)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide

C35H38FN3O5S — CID 100653852

IUPAC(2S)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C35H38FN3O5S/c1-3-4-22-37-35(41)33(23-27-12-7-5-8-13-27)38(25-28-18-20-29(36)21-19-28)34(40)26-39(30-14-11-15-31(24-30)44-2)45(42,43)32-16-9-6-10-17-32/h5-21,24,33H,3-4,22-23,25-26H2,1-2H3,(H,37,41)/t33-/m0/s1
InChIKeyALNOGRXXOYITIU-XIFFEERXSA-N
MW631.77 g/mol
LogP5.59
Rot. Bonds15

About (2S)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide (PubChem CID 100653852) has the molecular formula C35H38FN3O5S and a molecular weight of 631.77 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
PubChem CID100653852
Molecular FormulaC35H38FN3O5S
Molecular Weight631.77 g/mol
Exact Mass631.25
IUPAC Name(2S)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C35H38FN3O5S/c1-3-4-22-37-35(41)33(23-27-12-7-5-8-13-27)38(25-28-18-20-29(36)21-19-28)34(40)26-39(30-14-11-15-31(24-30)44-2)45(42,43)32-16-9-6-10-17-32/h5-21,24,33H,3-4,22-23,25-26H2,1-2H3,(H,37,41)/t33-/m0/s1
InChIKeyALNOGRXXOYITIU-XIFFEERXSA-N
XLogP5.59
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.77
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butyl-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-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100707531
(2S)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100643426
(2R)-N-butyl-2-[(4-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100657020
2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133232103
(2S)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100664143
N-butyl-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133204661
N-butyl-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133204593
2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132637988
2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide
CID 132686422
(2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100633470
2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butylbutanamide
CID 132746019
2-[benzyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133152510

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide (CID 100653852) is (2S)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?
The InChIKey is ALNOGRXXOYITIU-XIFFEERXSA-N. The full InChI is InChI=1S/C35H38FN3O5S/c1-3-4-22-37-35(41)33(23-27-12-7-5-8-13-27)38(25-28-18-20-29(36)21-19-28)34(40)26-39(30-14-11-15-31(24-30)44-2)45(42,43)32-16-9-6-10-17-32/h5-21,24,33H,3-4,22-23,25-26H2,1-2H3,(H,37,41)/t33-/m0/s1.
What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?
(2S)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide has a molecular weight of 631.77 g/mol, XLogP of 5.59, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide is sourced from PubChem (CID 100653852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).