2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide

C31H38ClN3O4S — CID 132693347

IUPAC2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H38ClN3O4S/c1-6-19-33-31(37)28(7-2)34(20-25-15-11-22(3)12-16-25)30(36)21-35(29-10-8-9-27(32)24(29)5)40(38,39)26-17-13-23(4)14-18-26/h8-18,28H,6-7,19-21H2,1-5H3,(H,33,37)
InChIKeyFCTDBQRIJFMYLY-UHFFFAOYSA-N
MW584.18 g/mol
LogP5.79
Rot. Bonds12

About 2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide

2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide (PubChem CID 132693347) has the molecular formula C31H38ClN3O4S and a molecular weight of 584.18 g/mol. Its IUPAC name is 2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
PubChem CID132693347
Molecular FormulaC31H38ClN3O4S
Molecular Weight584.18 g/mol
Exact Mass583.23
IUPAC Name2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H38ClN3O4S/c1-6-19-33-31(37)28(7-2)34(20-25-15-11-22(3)12-16-25)30(36)21-35(29-10-8-9-27(32)24(29)5)40(38,39)26-17-13-23(4)14-18-26/h8-18,28H,6-7,19-21H2,1-5H3,(H,33,37)
InChIKeyFCTDBQRIJFMYLY-UHFFFAOYSA-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

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Related Compounds

(2S)-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100616170
(2S)-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100591930
(2R)-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100558529
(2S)-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100558538
2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132753469
N-butyl-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132752856
(2R)-2-[benzyl-[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100541734
(2R)-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100544542
(2S)-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 100578688
2-[(2,6-dichlorophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 132696869
(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100592986
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100551195

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide?
The IUPAC name of 2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide (CID 132693347) is 2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide.
What is the SMILES notation for 2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide?
The canonical SMILES for 2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)C(CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide?
The InChIKey is FCTDBQRIJFMYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClN3O4S/c1-6-19-33-31(37)28(7-2)34(20-25-15-11-22(3)12-16-25)30(36)21-35(29-10-8-9-27(32)24(29)5)40(38,39)26-17-13-23(4)14-18-26/h8-18,28H,6-7,19-21H2,1-5H3,(H,33,37).
What are the key properties of 2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide?
2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]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 2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 132693347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).