(2S)-2-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butyl-(cyclohexylcarbamoyl)amino]-4-methylpentanamide

C23H36ClFN4O4S — CID 68923172

IUPAC(2S)-2-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butyl-(cyclohexylcarbamoyl)amino]-4-methylpentanamide
SMILESCC(C)C[C@@H](C(N)=O)N(CCCCNS(=O)(=O)c1ccc(F)cc1Cl)C(=O)NC1CCCCC1
InChIInChI=1S/C23H36ClFN4O4S/c1-16(2)14-20(22(26)30)29(23(31)28-18-8-4-3-5-9-18)13-7-6-12-27-34(32,33)21-11-10-17(25)15-19(21)24/h10-11,15-16,18,20,27H,3-9,12-14H2,1-2H3,(H2,26,30)(H,28,31)/t20-/m0/s1
InChIKeyADDADYKVVFKEQW-FQEVSTJZSA-N
MW519.08 g/mol
LogP3.78
Rot. Bonds12

About (2S)-2-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butyl-(cyclohexylcarbamoyl)amino]-4-methylpentanamide

(2S)-2-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butyl-(cyclohexylcarbamoyl)amino]-4-methylpentanamide (PubChem CID 68923172) has the molecular formula C23H36ClFN4O4S and a molecular weight of 519.08 g/mol. Its IUPAC name is (2S)-2-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butyl-(cyclohexylcarbamoyl)amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butyl-(cyclohexylcarbamoyl)amino]-4-methylpentanamide
PubChem CID68923172
Molecular FormulaC23H36ClFN4O4S
Molecular Weight519.08 g/mol
Exact Mass518.21
IUPAC Name(2S)-2-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butyl-(cyclohexylcarbamoyl)amino]-4-methylpentanamide
SMILESCC(C)C[C@@H](C(N)=O)N(CCCCNS(=O)(=O)c1ccc(F)cc1Cl)C(=O)NC1CCCCC1
InChIInChI=1S/C23H36ClFN4O4S/c1-16(2)14-20(22(26)30)29(23(31)28-18-8-4-3-5-9-18)13-7-6-12-27-34(32,33)21-11-10-17(25)15-19(21)24/h10-11,15-16,18,20,27H,3-9,12-14H2,1-2H3,(H2,26,30)(H,28,31)/t20-/m0/s1
InChIKeyADDADYKVVFKEQW-FQEVSTJZSA-N
XLogP3.78
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.08
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butyl-(cyclohexylcarbamoyl)amino]-4-methylpentanamide?
The IUPAC name of (2S)-2-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butyl-(cyclohexylcarbamoyl)amino]-4-methylpentanamide (CID 68923172) is (2S)-2-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butyl-(cyclohexylcarbamoyl)amino]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butyl-(cyclohexylcarbamoyl)amino]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butyl-(cyclohexylcarbamoyl)amino]-4-methylpentanamide is CC(C)C[C@@H](C(N)=O)N(CCCCNS(=O)(=O)c1ccc(F)cc1Cl)C(=O)NC1CCCCC1.
What is the InChIKey of (2S)-2-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butyl-(cyclohexylcarbamoyl)amino]-4-methylpentanamide?
The InChIKey is ADDADYKVVFKEQW-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H36ClFN4O4S/c1-16(2)14-20(22(26)30)29(23(31)28-18-8-4-3-5-9-18)13-7-6-12-27-34(32,33)21-11-10-17(25)15-19(21)24/h10-11,15-16,18,20,27H,3-9,12-14H2,1-2H3,(H2,26,30)(H,28,31)/t20-/m0/s1.
What are the key properties of (2S)-2-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butyl-(cyclohexylcarbamoyl)amino]-4-methylpentanamide?
(2S)-2-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butyl-(cyclohexylcarbamoyl)amino]-4-methylpentanamide has a molecular weight of 519.08 g/mol, XLogP of 3.78, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(2-chloro-4-fluorophenyl)sulfonylamino]butyl-(cyclohexylcarbamoyl)amino]-4-methylpentanamide is sourced from PubChem (CID 68923172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).