N-cyclopentyl-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide

C26H33Cl2N3O4S — CID 132627673

IUPACN-cyclopentyl-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C26H33Cl2N3O4S/c1-4-24(26(33)29-22-7-5-6-8-22)30(16-19-11-9-18(2)10-12-19)25(32)17-31(36(3,34)35)23-14-20(27)13-21(28)15-23/h9-15,22,24H,4-8,16-17H2,1-3H3,(H,29,33)
InChIKeyXLJTYSNHHSQTQE-UHFFFAOYSA-N
MW554.54 g/mol
LogP4.93
Rot. Bonds10

About N-cyclopentyl-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide

N-cyclopentyl-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide (PubChem CID 132627673) has the molecular formula C26H33Cl2N3O4S and a molecular weight of 554.54 g/mol. Its IUPAC name is N-cyclopentyl-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
PubChem CID132627673
Molecular FormulaC26H33Cl2N3O4S
Molecular Weight554.54 g/mol
Exact Mass553.16
IUPAC NameN-cyclopentyl-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C26H33Cl2N3O4S/c1-4-24(26(33)29-22-7-5-6-8-22)30(16-19-11-9-18(2)10-12-19)25(32)17-31(36(3,34)35)23-14-20(27)13-21(28)15-23/h9-15,22,24H,4-8,16-17H2,1-3H3,(H,29,33)
InChIKeyXLJTYSNHHSQTQE-UHFFFAOYSA-N
XLogP4.93
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.54
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclohexyl-2-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 132623226
2-[(4-chlorophenyl)methyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
CID 132643573
2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132625260
(2R)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100558223
(2S)-N-cyclohexyl-2-[[2-(3-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100544660
(2R)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 100546271
N-butyl-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 132736715
(2S)-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100545180
(2R)-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100558202
(2S)-N-cyclohexyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide
CID 100577587
(2R)-N-cyclohexyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100545126
(2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100544883

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide?
The IUPAC name of N-cyclopentyl-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide (CID 132627673) is N-cyclopentyl-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide.
What is the SMILES notation for N-cyclopentyl-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide?
The canonical SMILES for N-cyclopentyl-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide is CCC(C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O.
What is the InChIKey of N-cyclopentyl-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide?
The InChIKey is XLJTYSNHHSQTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33Cl2N3O4S/c1-4-24(26(33)29-22-7-5-6-8-22)30(16-19-11-9-18(2)10-12-19)25(32)17-31(36(3,34)35)23-14-20(27)13-21(28)15-23/h9-15,22,24H,4-8,16-17H2,1-3H3,(H,29,33).
What are the key properties of N-cyclopentyl-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide?
N-cyclopentyl-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide has a molecular weight of 554.54 g/mol, XLogP of 4.93, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 132627673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).