N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide

C30H41Cl2N3O4S — CID 132637460

IUPACN-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
SMILESCCC(C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O
InChIInChI=1S/C30H41Cl2N3O4S/c1-5-27(30(37)33-25-12-7-6-8-13-25)34(20-23-16-17-24(31)19-26(23)32)29(36)15-10-18-35(40(4,38)39)28-14-9-11-21(2)22(28)3/h9,11,14,16-17,19,25,27H,5-8,10,12-13,15,18,20H2,1-4H3,(H,33,37)
InChIKeyXJLJJIWQVALKIE-UHFFFAOYSA-N
MW610.65 g/mol
LogP6.41
Rot. Bonds12

About N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide

N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide (PubChem CID 132637460) has the molecular formula C30H41Cl2N3O4S and a molecular weight of 610.65 g/mol. Its IUPAC name is N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
PubChem CID132637460
Molecular FormulaC30H41Cl2N3O4S
Molecular Weight610.65 g/mol
Exact Mass609.22
IUPAC NameN-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
SMILESCCC(C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O
InChIInChI=1S/C30H41Cl2N3O4S/c1-5-27(30(37)33-25-12-7-6-8-13-25)34(20-23-16-17-24(31)19-26(23)32)29(36)15-10-18-35(40(4,38)39)28-14-9-11-21(2)22(28)3/h9,11,14,16-17,19,25,27H,5-8,10,12-13,15,18,20H2,1-4H3,(H,33,37)
InChIKeyXJLJJIWQVALKIE-UHFFFAOYSA-N
XLogP6.41
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.65
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132634979
(2S)-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100553393
(2S)-2-[(2-chlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide
CID 100555002
(2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100572154
N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132630005
(2S)-2-[benzyl-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide
CID 100528059
N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132637900
(2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 125054619
N-[(3-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide
CID 133177520
2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132640187
(2R)-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100534568
2-[(2-chlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
CID 132624270

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide?
The IUPAC name of N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide (CID 132637460) is N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide.
What is the SMILES notation for N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide?
The canonical SMILES for N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide is CCC(C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O.
What is the InChIKey of N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide?
The InChIKey is XJLJJIWQVALKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41Cl2N3O4S/c1-5-27(30(37)33-25-12-7-6-8-13-25)34(20-23-16-17-24(31)19-26(23)32)29(36)15-10-18-35(40(4,38)39)28-14-9-11-21(2)22(28)3/h9,11,14,16-17,19,25,27H,5-8,10,12-13,15,18,20H2,1-4H3,(H,33,37).
What are the key properties of N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide?
N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide has a molecular weight of 610.65 g/mol, XLogP of 6.41, 12 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-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide is sourced from PubChem (CID 132637460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).