(2S)-2-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propyl-(3-cyclopropylpropanoyl)amino]-4-methylpentanamide

C21H31ClFN3O4S — CID 69442024

IUPAC(2S)-2-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propyl-(3-cyclopropylpropanoyl)amino]-4-methylpentanamide
SMILESCC(C)C[C@@H](C(N)=O)N(CCCNS(=O)(=O)c1ccc(F)cc1Cl)C(=O)CCC1CC1
InChIInChI=1S/C21H31ClFN3O4S/c1-14(2)12-18(21(24)28)26(20(27)9-6-15-4-5-15)11-3-10-25-31(29,30)19-8-7-16(23)13-17(19)22/h7-8,13-15,18,25H,3-6,9-12H2,1-2H3,(H2,24,28)/t18-/m0/s1
InChIKeyDUUBQXFTHSZCHX-SFHVURJKSA-N
MW476.01 g/mol
LogP3.07
Rot. Bonds13

About (2S)-2-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propyl-(3-cyclopropylpropanoyl)amino]-4-methylpentanamide

(2S)-2-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propyl-(3-cyclopropylpropanoyl)amino]-4-methylpentanamide (PubChem CID 69442024) has the molecular formula C21H31ClFN3O4S and a molecular weight of 476.01 g/mol. Its IUPAC name is (2S)-2-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propyl-(3-cyclopropylpropanoyl)amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propyl-(3-cyclopropylpropanoyl)amino]-4-methylpentanamide
PubChem CID69442024
Molecular FormulaC21H31ClFN3O4S
Molecular Weight476.01 g/mol
Exact Mass475.17
IUPAC Name(2S)-2-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propyl-(3-cyclopropylpropanoyl)amino]-4-methylpentanamide
SMILESCC(C)C[C@@H](C(N)=O)N(CCCNS(=O)(=O)c1ccc(F)cc1Cl)C(=O)CCC1CC1
InChIInChI=1S/C21H31ClFN3O4S/c1-14(2)12-18(21(24)28)26(20(27)9-6-15-4-5-15)11-3-10-25-31(29,30)19-8-7-16(23)13-17(19)22/h7-8,13-15,18,25H,3-6,9-12H2,1-2H3,(H2,24,28)/t18-/m0/s1
InChIKeyDUUBQXFTHSZCHX-SFHVURJKSA-N
XLogP3.07
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.01
LogP ≤ 53.07
H-Bond Donors ≤ 52
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-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propyl-(3-cyclopropylpropanoyl)amino]-4-methylpentanamide?
The IUPAC name of (2S)-2-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propyl-(3-cyclopropylpropanoyl)amino]-4-methylpentanamide (CID 69442024) is (2S)-2-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propyl-(3-cyclopropylpropanoyl)amino]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propyl-(3-cyclopropylpropanoyl)amino]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propyl-(3-cyclopropylpropanoyl)amino]-4-methylpentanamide is CC(C)C[C@@H](C(N)=O)N(CCCNS(=O)(=O)c1ccc(F)cc1Cl)C(=O)CCC1CC1.
What is the InChIKey of (2S)-2-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propyl-(3-cyclopropylpropanoyl)amino]-4-methylpentanamide?
The InChIKey is DUUBQXFTHSZCHX-SFHVURJKSA-N. The full InChI is InChI=1S/C21H31ClFN3O4S/c1-14(2)12-18(21(24)28)26(20(27)9-6-15-4-5-15)11-3-10-25-31(29,30)19-8-7-16(23)13-17(19)22/h7-8,13-15,18,25H,3-6,9-12H2,1-2H3,(H2,24,28)/t18-/m0/s1.
What are the key properties of (2S)-2-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propyl-(3-cyclopropylpropanoyl)amino]-4-methylpentanamide?
(2S)-2-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propyl-(3-cyclopropylpropanoyl)amino]-4-methylpentanamide has a molecular weight of 476.01 g/mol, XLogP of 3.07, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[(2-chloro-4-fluorophenyl)sulfonylamino]propyl-(3-cyclopropylpropanoyl)amino]-4-methylpentanamide is sourced from PubChem (CID 69442024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).