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

C21H23FN4O3S — CID 18287100

IUPACN-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-[(4-fluorophenyl)sulfonylamino]benzamide
SMILESCc1cc(C)n(CCCNC(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)n1
InChIInChI=1S/C21H23FN4O3S/c1-15-14-16(2)26(24-15)13-3-12-23-21(27)17-4-8-19(9-5-17)25-30(28,29)20-10-6-18(22)7-11-20/h4-11,14,25H,3,12-13H2,1-2H3,(H,23,27)
InChIKeyRYLFQVUQIMKSEF-UHFFFAOYSA-N
MW430.51 g/mol
LogP3.26
Rot. Bonds8

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

N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-[(4-fluorophenyl)sulfonylamino]benzamide (PubChem CID 18287100) has the molecular formula C21H23FN4O3S and a molecular weight of 430.51 g/mol. Its IUPAC name is N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-[(4-fluorophenyl)sulfonylamino]benzamide.

Molecular Properties

Compound NameN-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-[(4-fluorophenyl)sulfonylamino]benzamide
PubChem CID18287100
Molecular FormulaC21H23FN4O3S
Molecular Weight430.51 g/mol
Exact Mass430.15
IUPAC NameN-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-[(4-fluorophenyl)sulfonylamino]benzamide
SMILESCc1cc(C)n(CCCNC(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)n1
InChIInChI=1S/C21H23FN4O3S/c1-15-14-16(2)26(24-15)13-3-12-23-21(27)17-4-8-19(9-5-17)25-30(28,29)20-10-6-18(22)7-11-20/h4-11,14,25H,3,12-13H2,1-2H3,(H,23,27)
InChIKeyRYLFQVUQIMKSEF-UHFFFAOYSA-N
XLogP3.26
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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]-4-[(4-fluorophenyl)sulfonylamino]benzamide?
The IUPAC name of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-[(4-fluorophenyl)sulfonylamino]benzamide (CID 18287100) is N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-[(4-fluorophenyl)sulfonylamino]benzamide.
What is the SMILES notation for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-[(4-fluorophenyl)sulfonylamino]benzamide?
The canonical SMILES for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-[(4-fluorophenyl)sulfonylamino]benzamide is Cc1cc(C)n(CCCNC(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)n1.
What is the InChIKey of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-[(4-fluorophenyl)sulfonylamino]benzamide?
The InChIKey is RYLFQVUQIMKSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O3S/c1-15-14-16(2)26(24-15)13-3-12-23-21(27)17-4-8-19(9-5-17)25-30(28,29)20-10-6-18(22)7-11-20/h4-11,14,25H,3,12-13H2,1-2H3,(H,23,27).
What are the key properties of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-[(4-fluorophenyl)sulfonylamino]benzamide?
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-[(4-fluorophenyl)sulfonylamino]benzamide has a molecular weight of 430.51 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-[(4-fluorophenyl)sulfonylamino]benzamide is sourced from PubChem (CID 18287100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).