N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide

C31H38ClN3O5S — CID 132750316

IUPACN-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1OCC)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C31H38ClN3O5S/c1-5-7-20-33-31(37)24(4)34(21-25-14-12-23(3)13-15-25)30(36)22-35(28-10-8-9-11-29(28)40-6-2)41(38,39)27-18-16-26(32)17-19-27/h8-19,24H,5-7,20-22H2,1-4H3,(H,33,37)
InChIKeyPYXKJCGIBPKVOM-UHFFFAOYSA-N
MW600.18 g/mol
LogP5.58
Rot. Bonds14

About N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide

N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide (PubChem CID 132750316) has the molecular formula C31H38ClN3O5S and a molecular weight of 600.18 g/mol. Its IUPAC name is N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide.

Molecular Properties

Compound NameN-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
PubChem CID132750316
Molecular FormulaC31H38ClN3O5S
Molecular Weight600.18 g/mol
Exact Mass599.22
IUPAC NameN-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1OCC)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C31H38ClN3O5S/c1-5-7-20-33-31(37)24(4)34(21-25-14-12-23(3)13-15-25)30(36)22-35(28-10-8-9-11-29(28)40-6-2)41(38,39)27-18-16-26(32)17-19-27/h8-19,24H,5-7,20-22H2,1-4H3,(H,33,37)
InChIKeyPYXKJCGIBPKVOM-UHFFFAOYSA-N
XLogP5.58
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.18
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132693516
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 125086832
N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132754770
N-butyl-2-[(4-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132739953
2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132695235
N-butyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133258078
2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butylpropanamide
CID 132743074
2-[benzyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132742066
N-butyl-2-[(4-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132743462
2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132698040
(2S)-2-[(4-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100502488
2-[(4-chlorophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylpropanamide
CID 132686648

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide?
The IUPAC name of N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide (CID 132750316) is N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide.
What is the SMILES notation for N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide?
The canonical SMILES for N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide is CCCCNC(=O)C(C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1OCC)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide?
The InChIKey is PYXKJCGIBPKVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClN3O5S/c1-5-7-20-33-31(37)24(4)34(21-25-14-12-23(3)13-15-25)30(36)22-35(28-10-8-9-11-29(28)40-6-2)41(38,39)27-18-16-26(32)17-19-27/h8-19,24H,5-7,20-22H2,1-4H3,(H,33,37).
What are the key properties of N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide?
N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide has a molecular weight of 600.18 g/mol, XLogP of 5.58, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide is sourced from PubChem (CID 132750316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).