(2S)-2-[(2-chlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide

C31H38ClN3O4S — CID 100565350

IUPAC(2S)-2-[(2-chlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H38ClN3O4S/c1-6-18-33-31(37)29(7-2)34(20-25-10-8-9-11-28(25)32)30(36)21-35(26-15-14-23(4)24(5)19-26)40(38,39)27-16-12-22(3)13-17-27/h8-17,19,29H,6-7,18,20-21H2,1-5H3,(H,33,37)/t29-/m0/s1
InChIKeyJUYMLIDMRJMAAZ-LJAQVGFWSA-N
MW584.18 g/mol
LogP5.79
Rot. Bonds12

About (2S)-2-[(2-chlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide

(2S)-2-[(2-chlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide (PubChem CID 100565350) has the molecular formula C31H38ClN3O4S and a molecular weight of 584.18 g/mol. Its IUPAC name is (2S)-2-[(2-chlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2S)-2-[(2-chlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
PubChem CID100565350
Molecular FormulaC31H38ClN3O4S
Molecular Weight584.18 g/mol
Exact Mass583.23
IUPAC Name(2S)-2-[(2-chlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H38ClN3O4S/c1-6-18-33-31(37)29(7-2)34(20-25-10-8-9-11-28(25)32)30(36)21-35(26-15-14-23(4)24(5)19-26)40(38,39)27-16-12-22(3)13-17-27/h8-17,19,29H,6-7,18,20-21H2,1-5H3,(H,33,37)/t29-/m0/s1
InChIKeyJUYMLIDMRJMAAZ-LJAQVGFWSA-N
XLogP5.79
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.18
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(2-chlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide with MolForge

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Related Compounds

(2R)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100565854
2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 132695651
(2R)-2-[(2-chlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100565316
2-[(2-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 132688993
(2S)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100564408
(2R)-2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100565429
(2S)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100565505
(2S)-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100548594
(2R)-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100565582
2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 132694088
(2S)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100585642
N-butyl-2-[(2-chlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132746822

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide?
The IUPAC name of (2S)-2-[(2-chlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide (CID 100565350) is (2S)-2-[(2-chlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2S)-2-[(2-chlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide?
The canonical SMILES for (2S)-2-[(2-chlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2S)-2-[(2-chlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide?
The InChIKey is JUYMLIDMRJMAAZ-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H38ClN3O4S/c1-6-18-33-31(37)29(7-2)34(20-25-10-8-9-11-28(25)32)30(36)21-35(26-15-14-23(4)24(5)19-26)40(38,39)27-16-12-22(3)13-17-27/h8-17,19,29H,6-7,18,20-21H2,1-5H3,(H,33,37)/t29-/m0/s1.
What are the key properties of (2S)-2-[(2-chlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide?
(2S)-2-[(2-chlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide has a molecular weight of 584.18 g/mol, XLogP of 5.79, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100565350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).