N-butyl-2-[(4-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide

C27H32ClN3O4S — CID 132733603

IUPACN-butyl-2-[(4-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O
InChIInChI=1S/C27H32ClN3O4S/c1-4-5-17-29-27(33)20(2)30(18-21-13-15-23(28)16-14-21)26(32)19-31(36(3,34)35)25-12-8-10-22-9-6-7-11-24(22)25/h6-16,20H,4-5,17-19H2,1-3H3,(H,29,33)
InChIKeyRZVQVBOSGCBQFM-UHFFFAOYSA-N
MW530.09 g/mol
LogP4.59
Rot. Bonds11

About N-butyl-2-[(4-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide

N-butyl-2-[(4-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide (PubChem CID 132733603) has the molecular formula C27H32ClN3O4S and a molecular weight of 530.09 g/mol. Its IUPAC name is N-butyl-2-[(4-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide.

Molecular Properties

Compound NameN-butyl-2-[(4-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide
PubChem CID132733603
Molecular FormulaC27H32ClN3O4S
Molecular Weight530.09 g/mol
Exact Mass529.18
IUPAC NameN-butyl-2-[(4-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O
InChIInChI=1S/C27H32ClN3O4S/c1-4-5-17-29-27(33)20(2)30(18-21-13-15-23(28)16-14-21)26(32)19-31(36(3,34)35)25-12-8-10-22-9-6-7-11-24(22)25/h6-16,20H,4-5,17-19H2,1-3H3,(H,29,33)
InChIKeyRZVQVBOSGCBQFM-UHFFFAOYSA-N
XLogP4.59
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.09
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-butyl-2-[(4-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide 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

N-butyl-2-[(4-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide
CID 133231555
N-butyl-2-[(3-methoxyphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide
CID 132732571
2-[benzyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133152534
2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132684817
(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 100553280
2-[(4-fluorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132729152
N-butyl-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]propanamide
CID 133150846
N-butyl-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132726570
N-butyl-2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132727033
(2R)-N-[(2R)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide
CID 100544440
(2S)-N-[(2R)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide
CID 125072703
N-butyl-2-[(4-chlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132751584

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(4-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide?
The IUPAC name of N-butyl-2-[(4-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide (CID 132733603) is N-butyl-2-[(4-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide.
What is the SMILES notation for N-butyl-2-[(4-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide?
The canonical SMILES for N-butyl-2-[(4-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide is CCCCNC(=O)C(C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O.
What is the InChIKey of N-butyl-2-[(4-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide?
The InChIKey is RZVQVBOSGCBQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN3O4S/c1-4-5-17-29-27(33)20(2)30(18-21-13-15-23(28)16-14-21)26(32)19-31(36(3,34)35)25-12-8-10-22-9-6-7-11-24(22)25/h6-16,20H,4-5,17-19H2,1-3H3,(H,29,33).
What are the key properties of N-butyl-2-[(4-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide?
N-butyl-2-[(4-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide has a molecular weight of 530.09 g/mol, XLogP of 4.59, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(4-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide is sourced from PubChem (CID 132733603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).