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

C30H36ClN3O4S — CID 132691232

IUPAC2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(CCc1ccccc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H36ClN3O4S/c1-5-28(30(36)32-6-2)33(19-18-24-10-8-7-9-11-24)29(35)21-34(25-15-14-23(4)27(31)20-25)39(37,38)26-16-12-22(3)13-17-26/h7-17,20,28H,5-6,18-19,21H2,1-4H3,(H,32,36)
InChIKeyQEUJYCDFJFGWBX-UHFFFAOYSA-N
MW570.16 g/mol
LogP5.14
Rot. Bonds12

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

2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide (PubChem CID 132691232) has the molecular formula C30H36ClN3O4S and a molecular weight of 570.16 g/mol. Its IUPAC name is 2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide.

Molecular Properties

Compound Name2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide
PubChem CID132691232
Molecular FormulaC30H36ClN3O4S
Molecular Weight570.16 g/mol
Exact Mass569.21
IUPAC Name2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(CCc1ccccc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H36ClN3O4S/c1-5-28(30(36)32-6-2)33(19-18-24-10-8-7-9-11-24)29(35)21-34(25-15-14-23(4)27(31)20-25)39(37,38)26-16-12-22(3)13-17-26/h7-17,20,28H,5-6,18-19,21H2,1-4H3,(H,32,36)
InChIKeyQEUJYCDFJFGWBX-UHFFFAOYSA-N
XLogP5.14
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.16
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide with MolForge

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100628459
2-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 132690277
N-butan-2-yl-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132753551
(2R)-2-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100628978
2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide
CID 132694068
2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 132695639
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethylbutanamide
CID 132692297
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 125101000
2-[[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 132690284
2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide
CID 132692268
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100530811
2-[benzyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylbutanamide
CID 132683199

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide?
The IUPAC name of 2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide (CID 132691232) is 2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide.
What is the SMILES notation for 2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide?
The canonical SMILES for 2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide is CCNC(=O)C(CC)N(CCc1ccccc1)C(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide?
The InChIKey is QEUJYCDFJFGWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN3O4S/c1-5-28(30(36)32-6-2)33(19-18-24-10-8-7-9-11-24)29(35)21-34(25-15-14-23(4)27(31)20-25)39(37,38)26-16-12-22(3)13-17-26/h7-17,20,28H,5-6,18-19,21H2,1-4H3,(H,32,36).
What are the key properties of 2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide?
2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide has a molecular weight of 570.16 g/mol, XLogP of 5.14, 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-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide is sourced from PubChem (CID 132691232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).