N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide

C21H22ClFN4O3S — CID 16560083

IUPACN-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
SMILESCN(CCCC(=O)Nc1ccnn1Cc1ccccc1Cl)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H22ClFN4O3S/c1-26(31(29,30)18-10-8-17(23)9-11-18)14-4-7-21(28)25-20-12-13-24-27(20)15-16-5-2-3-6-19(16)22/h2-3,5-6,8-13H,4,7,14-15H2,1H3,(H,25,28)
InChIKeyQGGUJOJRJJYFLP-UHFFFAOYSA-N
MW464.95 g/mol
LogP3.76
Rot. Bonds9

About N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide

N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide (PubChem CID 16560083) has the molecular formula C21H22ClFN4O3S and a molecular weight of 464.95 g/mol. Its IUPAC name is N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide.

Molecular Properties

Compound NameN-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
PubChem CID16560083
Molecular FormulaC21H22ClFN4O3S
Molecular Weight464.95 g/mol
Exact Mass464.11
IUPAC NameN-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
SMILESCN(CCCC(=O)Nc1ccnn1Cc1ccccc1Cl)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H22ClFN4O3S/c1-26(31(29,30)18-10-8-17(23)9-11-18)14-4-7-21(28)25-20-12-13-24-27(20)15-16-5-2-3-6-19(16)22/h2-3,5-6,8-13H,4,7,14-15H2,1H3,(H,25,28)
InChIKeyQGGUJOJRJJYFLP-UHFFFAOYSA-N
XLogP3.76
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.95
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide?
The IUPAC name of N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide (CID 16560083) is N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide.
What is the SMILES notation for N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide?
The canonical SMILES for N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide is CN(CCCC(=O)Nc1ccnn1Cc1ccccc1Cl)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide?
The InChIKey is QGGUJOJRJJYFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4O3S/c1-26(31(29,30)18-10-8-17(23)9-11-18)14-4-7-21(28)25-20-12-13-24-27(20)15-16-5-2-3-6-19(16)22/h2-3,5-6,8-13H,4,7,14-15H2,1H3,(H,25,28).
What are the key properties of N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide?
N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide has a molecular weight of 464.95 g/mol, XLogP of 3.76, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide is sourced from PubChem (CID 16560083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).