N-cyclopentyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide

C26H33Cl2N3O4S — CID 132627658

IUPACN-cyclopentyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
SMILESCCC(C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O
InChIInChI=1S/C26H33Cl2N3O4S/c1-3-23(26(33)29-21-11-7-8-12-21)30(16-15-19-9-5-4-6-10-19)25(32)18-31(36(2,34)35)24-14-13-20(27)17-22(24)28/h4-6,9-10,13-14,17,21,23H,3,7-8,11-12,15-16,18H2,1-2H3,(H,29,33)
InChIKeyWVKUHXICLBKRDW-UHFFFAOYSA-N
MW554.54 g/mol
LogP4.67
Rot. Bonds11

About N-cyclopentyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide

N-cyclopentyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide (PubChem CID 132627658) has the molecular formula C26H33Cl2N3O4S and a molecular weight of 554.54 g/mol. Its IUPAC name is N-cyclopentyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
PubChem CID132627658
Molecular FormulaC26H33Cl2N3O4S
Molecular Weight554.54 g/mol
Exact Mass553.16
IUPAC NameN-cyclopentyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
SMILESCCC(C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O
InChIInChI=1S/C26H33Cl2N3O4S/c1-3-23(26(33)29-21-11-7-8-12-21)30(16-15-19-9-5-4-6-10-19)25(32)18-31(36(2,34)35)24-14-13-20(27)17-22(24)28/h4-6,9-10,13-14,17,21,23H,3,7-8,11-12,15-16,18H2,1-2H3,(H,29,33)
InChIKeyWVKUHXICLBKRDW-UHFFFAOYSA-N
XLogP4.67
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.54
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-cyclohexyl-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 100605093
2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide
CID 132638575
N-cyclopentyl-2-[2-phenylethyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132633517
2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide
CID 132624261
(2R)-2-[benzyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100525831
2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide
CID 132682070
2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 132736506
(2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100604340
(2R)-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100605588
(2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100607222
N-cyclopentyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132627660
2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide
CID 132624237

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide?
The IUPAC name of N-cyclopentyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide (CID 132627658) is N-cyclopentyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide.
What is the SMILES notation for N-cyclopentyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide?
The canonical SMILES for N-cyclopentyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide is CCC(C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O.
What is the InChIKey of N-cyclopentyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide?
The InChIKey is WVKUHXICLBKRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33Cl2N3O4S/c1-3-23(26(33)29-21-11-7-8-12-21)30(16-15-19-9-5-4-6-10-19)25(32)18-31(36(2,34)35)24-14-13-20(27)17-22(24)28/h4-6,9-10,13-14,17,21,23H,3,7-8,11-12,15-16,18H2,1-2H3,(H,29,33).
What are the key properties of N-cyclopentyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide?
N-cyclopentyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide has a molecular weight of 554.54 g/mol, XLogP of 4.67, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide is sourced from PubChem (CID 132627658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).