N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide

C36H40ClN3O6S — CID 133258501

IUPACN-butyl-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C36H40ClN3O6S/c1-4-5-23-38-36(42)33(24-27-13-7-6-8-14-27)39(25-28-15-9-10-16-31(28)37)35(41)26-40(32-17-11-12-18-34(32)46-3)47(43,44)30-21-19-29(45-2)20-22-30/h6-22,33H,4-5,23-26H2,1-3H3,(H,38,42)
InChIKeyRMUCCYQXFHYEEY-UHFFFAOYSA-N
MW678.25 g/mol
LogP6.11
Rot. Bonds16

About N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide

N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 133258501) has the molecular formula C36H40ClN3O6S and a molecular weight of 678.25 g/mol. Its IUPAC name is N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-butyl-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
PubChem CID133258501
Molecular FormulaC36H40ClN3O6S
Molecular Weight678.25 g/mol
Exact Mass677.23
IUPAC NameN-butyl-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C36H40ClN3O6S/c1-4-5-23-38-36(42)33(24-27-13-7-6-8-14-27)39(25-28-15-9-10-16-31(28)37)35(41)26-40(32-17-11-12-18-34(32)46-3)47(43,44)30-21-19-29(45-2)20-22-30/h6-22,33H,4-5,23-26H2,1-3H3,(H,38,42)
InChIKeyRMUCCYQXFHYEEY-UHFFFAOYSA-N
XLogP6.11
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.25
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133258500
N-butyl-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133258485
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100682060
(2R)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100607279
(2S)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100684921
(2R)-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125105874
2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132693868
2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133207052
N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132750372
2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133258345
N-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]-3-phenylpropanamide
CID 133258530
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100607755

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide (CID 133258501) is N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The InChIKey is RMUCCYQXFHYEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40ClN3O6S/c1-4-5-23-38-36(42)33(24-27-13-7-6-8-14-27)39(25-28-15-9-10-16-31(28)37)35(41)26-40(32-17-11-12-18-34(32)46-3)47(43,44)30-21-19-29(45-2)20-22-30/h6-22,33H,4-5,23-26H2,1-3H3,(H,38,42).
What are the key properties of N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide?
N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 678.25 g/mol, XLogP of 6.11, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133258501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).