N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide

C34H41Cl2N3O4S — CID 132644305

IUPACN-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
SMILESCCC(C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C34H41Cl2N3O4S/c1-5-31(34(41)37-28-9-7-6-8-10-28)38(21-26-14-15-27(35)20-30(26)36)33(40)22-39(32-18-13-24(3)19-25(32)4)44(42,43)29-16-11-23(2)12-17-29/h11-20,28,31H,5-10,21-22H2,1-4H3,(H,37,41)
InChIKeyPKDUBMWYHQVJHB-UHFFFAOYSA-N
MW658.69 g/mol
LogP7.37
Rot. Bonds11

About N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide

N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide (PubChem CID 132644305) has the molecular formula C34H41Cl2N3O4S and a molecular weight of 658.69 g/mol. Its IUPAC name is N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
PubChem CID132644305
Molecular FormulaC34H41Cl2N3O4S
Molecular Weight658.69 g/mol
Exact Mass657.22
IUPAC NameN-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
SMILESCCC(C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C34H41Cl2N3O4S/c1-5-31(34(41)37-28-9-7-6-8-10-28)38(21-26-14-15-27(35)20-30(26)36)33(40)22-39(32-18-13-24(3)19-25(32)4)44(42,43)29-16-11-23(2)12-17-29/h11-20,28,31H,5-10,21-22H2,1-4H3,(H,37,41)
InChIKeyPKDUBMWYHQVJHB-UHFFFAOYSA-N
XLogP7.37
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.69
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100551107
(2R)-2-[(2-chlorophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100550638
(2S)-N-cyclohexyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide
CID 100571332
2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132646113
(2R)-2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100571128
2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133250946
(2R)-2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125089472
(2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100556555
2-[(4-chlorophenyl)methyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 132639829
(2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]butanamide
CID 100572590
2-[(2-chlorophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 132637358
N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133253537

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide?
The IUPAC name of N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide (CID 132644305) is N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide.
What is the SMILES notation for N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide?
The canonical SMILES for N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide is CCC(C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide?
The InChIKey is PKDUBMWYHQVJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41Cl2N3O4S/c1-5-31(34(41)37-28-9-7-6-8-10-28)38(21-26-14-15-27(35)20-30(26)36)33(40)22-39(32-18-13-24(3)19-25(32)4)44(42,43)29-16-11-23(2)12-17-29/h11-20,28,31H,5-10,21-22H2,1-4H3,(H,37,41).
What are the key properties of N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide?
N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide has a molecular weight of 658.69 g/mol, XLogP of 7.37, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide is sourced from PubChem (CID 132644305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).