(2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide

C25H34ClN3O4S — CID 100576278

IUPAC(2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H34ClN3O4S/c1-4-17-27-25(31)23(5-2)29(19-20-13-15-21(26)16-14-20)24(30)12-9-18-28(3)34(32,33)22-10-7-6-8-11-22/h6-8,10-11,13-16,23H,4-5,9,12,17-19H2,1-3H3,(H,27,31)/t23-/m1/s1
InChIKeyIADYAHYFUSJCRK-HSZRJFAPSA-N
MW508.08 g/mol
LogP4.07
Rot. Bonds13

About (2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide

(2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide (PubChem CID 100576278) has the molecular formula C25H34ClN3O4S and a molecular weight of 508.08 g/mol. Its IUPAC name is (2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
PubChem CID100576278
Molecular FormulaC25H34ClN3O4S
Molecular Weight508.08 g/mol
Exact Mass507.20
IUPAC Name(2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H34ClN3O4S/c1-4-17-27-25(31)23(5-2)29(19-20-13-15-21(26)16-14-20)24(30)12-9-18-28(3)34(32,33)22-10-7-6-8-11-22/h6-8,10-11,13-16,23H,4-5,9,12,17-19H2,1-3H3,(H,27,31)/t23-/m1/s1
InChIKeyIADYAHYFUSJCRK-HSZRJFAPSA-N
XLogP4.07
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.08
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100576287
(2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100588925
4-[benzenesulfonyl(methyl)amino]-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]butanamide
CID 100640499
2-[4-[benzenesulfonyl(methyl)amino]butanoyl-benzylamino]-N-(2-methylpropyl)butanamide
CID 132986209
2-[4-[benzenesulfonyl(methyl)amino]butanoyl-benzylamino]-N-methylbutanamide
CID 132673536
4-[benzenesulfonyl(methyl)amino]-N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]butanamide
CID 125097241
2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132740115
(2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100685869
2-[benzyl-[4-(4-chloro-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 132681239
2-[benzyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-N-butylbutanamide
CID 132945615
(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 100577888
(2S)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100548200

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide?
The IUPAC name of (2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide (CID 100576278) is (2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide?
The canonical SMILES for (2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide?
The InChIKey is IADYAHYFUSJCRK-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H34ClN3O4S/c1-4-17-27-25(31)23(5-2)29(19-20-13-15-21(26)16-14-20)24(30)12-9-18-28(3)34(32,33)22-10-7-6-8-11-22/h6-8,10-11,13-16,23H,4-5,9,12,17-19H2,1-3H3,(H,27,31)/t23-/m1/s1.
What are the key properties of (2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide?
(2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 508.08 g/mol, XLogP of 4.07, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100576278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).