N-[4-[(2-chloro-4-fluorophenyl)sulfinylamino]butyl]-2-(3-cyclohexylpropanoylamino)-4-methylpentanamide

C25H39ClFN3O3S — CID 143425510

IUPACN-[4-[(2-chloro-4-fluorophenyl)sulfinylamino]butyl]-2-(3-cyclohexylpropanoylamino)-4-methylpentanamide
SMILESCC(C)CC(NC(=O)CCC1CCCCC1)C(=O)NCCCCNS(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C25H39ClFN3O3S/c1-18(2)16-22(30-24(31)13-10-19-8-4-3-5-9-19)25(32)28-14-6-7-15-29-34(33)23-12-11-20(27)17-21(23)26/h11-12,17-19,22,29H,3-10,13-16H2,1-2H3,(H,28,32)(H,30,31)
InChIKeyXVGJKXKUHZQHAA-UHFFFAOYSA-N
MW516.12 g/mol
LogP4.88
Rot. Bonds14

About N-[4-[(2-chloro-4-fluorophenyl)sulfinylamino]butyl]-2-(3-cyclohexylpropanoylamino)-4-methylpentanamide

N-[4-[(2-chloro-4-fluorophenyl)sulfinylamino]butyl]-2-(3-cyclohexylpropanoylamino)-4-methylpentanamide (PubChem CID 143425510) has the molecular formula C25H39ClFN3O3S and a molecular weight of 516.12 g/mol. Its IUPAC name is N-[4-[(2-chloro-4-fluorophenyl)sulfinylamino]butyl]-2-(3-cyclohexylpropanoylamino)-4-methylpentanamide.

Molecular Properties

Compound NameN-[4-[(2-chloro-4-fluorophenyl)sulfinylamino]butyl]-2-(3-cyclohexylpropanoylamino)-4-methylpentanamide
PubChem CID143425510
Molecular FormulaC25H39ClFN3O3S
Molecular Weight516.12 g/mol
Exact Mass515.24
IUPAC NameN-[4-[(2-chloro-4-fluorophenyl)sulfinylamino]butyl]-2-(3-cyclohexylpropanoylamino)-4-methylpentanamide
SMILESCC(C)CC(NC(=O)CCC1CCCCC1)C(=O)NCCCCNS(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C25H39ClFN3O3S/c1-18(2)16-22(30-24(31)13-10-19-8-4-3-5-9-19)25(32)28-14-6-7-15-29-34(33)23-12-11-20(27)17-21(23)26/h11-12,17-19,22,29H,3-10,13-16H2,1-2H3,(H,28,32)(H,30,31)
InChIKeyXVGJKXKUHZQHAA-UHFFFAOYSA-N
XLogP4.88
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.12
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[4-[(2-chloro-4-fluorophenyl)sulfinylamino]butyl]-2-(3-cyclohexylpropanoylamino)-4-methylpentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-N-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propyl]-2-(5-cyclohexylpentanoylamino)-4-methylpentanamide
CID 11526778
(2S)-N-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propyl]-2-(3-cyclopropylpropanoylamino)-4-methylpentanamide
CID 11576514
(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoic acid
CID 10539933
3-cyclohexyl-N-[(2S)-1-(2,5-difluoroanilino)propan-2-yl]propanamide
CID 173222725
methyl 2-(3-cyclopentylpropanoylamino)-4-methylpentanoate
CID 531445
3-[[(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid
CID 24901427
methyl (3S)-3-[[(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoate
CID 24906121
(2S)-2-(3-cyclohexylpropanoylamino)-3-(3-fluorophenyl)propanamide
CID 173142825
3-cyclohexyl-N-[(4-fluorophenyl)methyl]propanamide
CID 803650
(2S)-2-[[2-(2-chloro-4-fluorophenyl)acetyl]amino]-4-methylpentanoic acid
CID 119361641
(4S)-4-(3-cyclopentylpropanoylamino)-5-[[(2S)-1-[[(2R)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 507527
N-(3-cyclopentylpropyl)-3-(4-fluorophenyl)butanamide
CID 55923475

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-chloro-4-fluorophenyl)sulfinylamino]butyl]-2-(3-cyclohexylpropanoylamino)-4-methylpentanamide?
The IUPAC name of N-[4-[(2-chloro-4-fluorophenyl)sulfinylamino]butyl]-2-(3-cyclohexylpropanoylamino)-4-methylpentanamide (CID 143425510) is N-[4-[(2-chloro-4-fluorophenyl)sulfinylamino]butyl]-2-(3-cyclohexylpropanoylamino)-4-methylpentanamide.
What is the SMILES notation for N-[4-[(2-chloro-4-fluorophenyl)sulfinylamino]butyl]-2-(3-cyclohexylpropanoylamino)-4-methylpentanamide?
The canonical SMILES for N-[4-[(2-chloro-4-fluorophenyl)sulfinylamino]butyl]-2-(3-cyclohexylpropanoylamino)-4-methylpentanamide is CC(C)CC(NC(=O)CCC1CCCCC1)C(=O)NCCCCNS(=O)c1ccc(F)cc1Cl.
What is the InChIKey of N-[4-[(2-chloro-4-fluorophenyl)sulfinylamino]butyl]-2-(3-cyclohexylpropanoylamino)-4-methylpentanamide?
The InChIKey is XVGJKXKUHZQHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39ClFN3O3S/c1-18(2)16-22(30-24(31)13-10-19-8-4-3-5-9-19)25(32)28-14-6-7-15-29-34(33)23-12-11-20(27)17-21(23)26/h11-12,17-19,22,29H,3-10,13-16H2,1-2H3,(H,28,32)(H,30,31).
What are the key properties of N-[4-[(2-chloro-4-fluorophenyl)sulfinylamino]butyl]-2-(3-cyclohexylpropanoylamino)-4-methylpentanamide?
N-[4-[(2-chloro-4-fluorophenyl)sulfinylamino]butyl]-2-(3-cyclohexylpropanoylamino)-4-methylpentanamide has a molecular weight of 516.12 g/mol, XLogP of 4.88, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-chloro-4-fluorophenyl)sulfinylamino]butyl]-2-(3-cyclohexylpropanoylamino)-4-methylpentanamide is sourced from PubChem (CID 143425510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).