2-[(2-chlorophenyl)methyl-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide

C28H36ClF2N3O4S — CID 132632664

IUPAC2-[(2-chlorophenyl)methyl-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide
SMILESCCC(C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O
InChIInChI=1S/C28H36ClF2N3O4S/c1-3-26(28(36)32-21-11-5-4-6-12-21)33(19-20-10-7-8-13-23(20)29)27(35)14-9-17-34(39(2,37)38)22-15-16-24(30)25(31)18-22/h7-8,10,13,15-16,18,21,26H,3-6,9,11-12,14,17,19H2,1-2H3,(H,32,36)
InChIKeyDZDQKOVYLHNSMM-UHFFFAOYSA-N
MW584.13 g/mol
LogP5.42
Rot. Bonds12

About 2-[(2-chlorophenyl)methyl-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide

2-[(2-chlorophenyl)methyl-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide (PubChem CID 132632664) has the molecular formula C28H36ClF2N3O4S and a molecular weight of 584.13 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide
PubChem CID132632664
Molecular FormulaC28H36ClF2N3O4S
Molecular Weight584.13 g/mol
Exact Mass583.21
IUPAC Name2-[(2-chlorophenyl)methyl-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide
SMILESCCC(C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O
InChIInChI=1S/C28H36ClF2N3O4S/c1-3-26(28(36)32-21-11-5-4-6-12-21)33(19-20-10-7-8-13-23(20)29)27(35)14-9-17-34(39(2,37)38)22-15-16-24(30)25(31)18-22/h7-8,10,13,15-16,18,21,26H,3-6,9,11-12,14,17,19H2,1-2H3,(H,32,36)
InChIKeyDZDQKOVYLHNSMM-UHFFFAOYSA-N
XLogP5.42
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.13
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(2-chlorophenyl)methyl-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide with MolForge

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Related Compounds

(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100587704
(2R)-2-[(2-chlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100553284
(2S)-2-[(2-chlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide
CID 100554810
2-[(2-chlorophenyl)methyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide
CID 132628928
(2S)-2-[(2-chlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]-N-cyclohexylbutanamide
CID 100555131
(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100696976
(2S)-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100553393
(2R)-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100534568
N-cyclopentyl-2-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
CID 132626780
2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132640187
(2S)-2-[(2-chlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide
CID 100555002
(2R)-N-cyclohexyl-2-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 100600578

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of 2-[(2-chlorophenyl)methyl-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide (CID 132632664) is 2-[(2-chlorophenyl)methyl-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for 2-[(2-chlorophenyl)methyl-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide is CCC(C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O.
What is the InChIKey of 2-[(2-chlorophenyl)methyl-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide?
The InChIKey is DZDQKOVYLHNSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClF2N3O4S/c1-3-26(28(36)32-21-11-5-4-6-12-21)33(19-20-10-7-8-13-23(20)29)27(35)14-9-17-34(39(2,37)38)22-15-16-24(30)25(31)18-22/h7-8,10,13,15-16,18,21,26H,3-6,9,11-12,14,17,19H2,1-2H3,(H,32,36).
What are the key properties of 2-[(2-chlorophenyl)methyl-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide?
2-[(2-chlorophenyl)methyl-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide has a molecular weight of 584.13 g/mol, XLogP of 5.42, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 132632664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).