N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide

C31H38ClN3O5S — CID 132750372

IUPACN-butyl-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H38ClN3O5S/c1-5-7-20-33-31(37)27(6-2)34(21-24-12-8-9-13-26(24)32)30(36)22-35(28-14-10-11-15-29(28)40-4)41(38,39)25-18-16-23(3)17-19-25/h8-19,27H,5-7,20-22H2,1-4H3,(H,33,37)
InChIKeyHLIZKDZFRPILNU-UHFFFAOYSA-N
MW600.18 g/mol
LogP5.58
Rot. Bonds14

About N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide

N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide (PubChem CID 132750372) has the molecular formula C31H38ClN3O5S and a molecular weight of 600.18 g/mol. Its IUPAC name is N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide.

Molecular Properties

Compound NameN-butyl-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
PubChem CID132750372
Molecular FormulaC31H38ClN3O5S
Molecular Weight600.18 g/mol
Exact Mass599.22
IUPAC NameN-butyl-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H38ClN3O5S/c1-5-7-20-33-31(37)27(6-2)34(21-24-12-8-9-13-26(24)32)30(36)22-35(28-14-10-11-15-29(28)40-4)41(38,39)25-18-16-23(3)17-19-25/h8-19,27H,5-7,20-22H2,1-4H3,(H,33,37)
InChIKeyHLIZKDZFRPILNU-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

N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132752876
N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132755885
(2S)-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100565752
2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 132694088
2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylpropanamide
CID 132689445
N-butyl-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]propanamide
CID 132754062
N-butyl-2-[(2-chlorophenyl)methyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132747895
N-butyl-2-[(2-chlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132746822
N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133258501
(2S)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100684921
2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butylbutanamide
CID 132743440
N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132755590

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide?
The IUPAC name of N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide (CID 132750372) is N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide.
What is the SMILES notation for N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide?
The canonical SMILES for N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide is CCCCNC(=O)C(CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide?
The InChIKey is HLIZKDZFRPILNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClN3O5S/c1-5-7-20-33-31(37)27(6-2)34(21-24-12-8-9-13-26(24)32)30(36)22-35(28-14-10-11-15-29(28)40-4)41(38,39)25-18-16-23(3)17-19-25/h8-19,27H,5-7,20-22H2,1-4H3,(H,33,37).
What are the key properties of N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide?
N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide 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-chlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide is sourced from PubChem (CID 132750372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).