N-[(3-chloro-4-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide

C12H13ClFN3O2S — CID 62533973

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
SMILESCc1n[nH]c(C)c1S(=O)(=O)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H13ClFN3O2S/c1-7-12(8(2)17-16-7)20(18,19)15-6-9-3-4-11(14)10(13)5-9/h3-5,15H,6H2,1-2H3,(H,16,17)
InChIKeyDCSGYCOYZCEGBC-UHFFFAOYSA-N
MW317.77 g/mol
LogP2.30
Rot. Bonds4

About N-[(3-chloro-4-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide

N-[(3-chloro-4-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide (PubChem CID 62533973) has the molecular formula C12H13ClFN3O2S and a molecular weight of 317.77 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
PubChem CID62533973
Molecular FormulaC12H13ClFN3O2S
Molecular Weight317.77 g/mol
Exact Mass317.04
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
SMILESCc1n[nH]c(C)c1S(=O)(=O)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H13ClFN3O2S/c1-7-12(8(2)17-16-7)20(18,19)15-6-9-3-4-11(14)10(13)5-9/h3-5,15H,6H2,1-2H3,(H,16,17)
InChIKeyDCSGYCOYZCEGBC-UHFFFAOYSA-N
XLogP2.30
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.77
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(aminomethyl)-N-[(3-chloro-4-fluorophenyl)methyl]-5-methyl-1H-pyrazole-3-sulfonamide
CID 106055543
N-(3-chloro-4-fluorophenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 2683530
N-[[4-(hydroxymethyl)phenyl]methyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 107232097
N-[2-(3,4-difluorophenyl)ethyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 110788295
N-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 61300828
N-[[3-(aminomethyl)phenyl]methyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 43589440
5-amino-N-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrazole-4-sulfonamide
CID 62537243
N-[(3-chloro-4-fluorophenyl)methyl]benzenesulfonamide
CID 3752569
3,5-dimethyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]-1H-pyrazole-4-sulfonamide
CID 110405080
3-chloro-4-fluoro-N-[(4-fluoro-3-methylphenyl)methyl]benzenesulfonamide
CID 24581072
N-[6-[(4-chlorophenyl)methylamino]pyridazin-3-yl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 113041658
N-[(3-chloro-4-fluorophenyl)methyl]-2-fluorobenzenesulfonamide
CID 62537779

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide (CID 62533973) is N-[(3-chloro-4-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide is Cc1n[nH]c(C)c1S(=O)(=O)NCc1ccc(F)c(Cl)c1.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide?
The InChIKey is DCSGYCOYZCEGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3O2S/c1-7-12(8(2)17-16-7)20(18,19)15-6-9-3-4-11(14)10(13)5-9/h3-5,15H,6H2,1-2H3,(H,16,17).
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide?
N-[(3-chloro-4-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide has a molecular weight of 317.77 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide is sourced from PubChem (CID 62533973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).