N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide

C19H27FN4O3S2 — CID 24981020

IUPACN-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
SMILESCSCCC(NS(=O)(=O)c1ccccc1F)C(=O)NCCCn1nc(C)cc1C
InChIInChI=1S/C19H27FN4O3S2/c1-14-13-15(2)24(22-14)11-6-10-21-19(25)17(9-12-28-3)23-29(26,27)18-8-5-4-7-16(18)20/h4-5,7-8,13,17,23H,6,9-12H2,1-3H3,(H,21,25)
InChIKeyMVVADHZWGMGLPT-UHFFFAOYSA-N
MW442.58 g/mol
LogP2.25
Rot. Bonds11

About N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide

N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide (PubChem CID 24981020) has the molecular formula C19H27FN4O3S2 and a molecular weight of 442.58 g/mol. Its IUPAC name is N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide.

Molecular Properties

Compound NameN-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
PubChem CID24981020
Molecular FormulaC19H27FN4O3S2
Molecular Weight442.58 g/mol
Exact Mass442.15
IUPAC NameN-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
SMILESCSCCC(NS(=O)(=O)c1ccccc1F)C(=O)NCCCn1nc(C)cc1C
InChIInChI=1S/C19H27FN4O3S2/c1-14-13-15(2)24(22-14)11-6-10-21-19(25)17(9-12-28-3)23-29(26,27)18-8-5-4-7-16(18)20/h4-5,7-8,13,17,23H,6,9-12H2,1-3H3,(H,21,25)
InChIKeyMVVADHZWGMGLPT-UHFFFAOYSA-N
XLogP2.25
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.58
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide?
The IUPAC name of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide (CID 24981020) is N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide.
What is the SMILES notation for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide?
The canonical SMILES for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide is CSCCC(NS(=O)(=O)c1ccccc1F)C(=O)NCCCn1nc(C)cc1C.
What is the InChIKey of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide?
The InChIKey is MVVADHZWGMGLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN4O3S2/c1-14-13-15(2)24(22-14)11-6-10-21-19(25)17(9-12-28-3)23-29(26,27)18-8-5-4-7-16(18)20/h4-5,7-8,13,17,23H,6,9-12H2,1-3H3,(H,21,25).
What are the key properties of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide?
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide has a molecular weight of 442.58 g/mol, XLogP of 2.25, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide is sourced from PubChem (CID 24981020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).