1-(3-chloro-4-fluorophenyl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]methanesulfonamide

C13H15ClFN3O3S — CID 75389786

IUPAC1-(3-chloro-4-fluorophenyl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]methanesulfonamide
SMILESCn1cc(C(O)CNS(=O)(=O)Cc2ccc(F)c(Cl)c2)cn1
InChIInChI=1S/C13H15ClFN3O3S/c1-18-7-10(5-16-18)13(19)6-17-22(20,21)8-9-2-3-12(15)11(14)4-9/h2-5,7,13,17,19H,6,8H2,1H3
InChIKeyNBWRDJRNLJKDJV-UHFFFAOYSA-N
MW347.80 g/mol
LogP1.37
Rot. Bonds6

About 1-(3-chloro-4-fluorophenyl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]methanesulfonamide

1-(3-chloro-4-fluorophenyl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]methanesulfonamide (PubChem CID 75389786) has the molecular formula C13H15ClFN3O3S and a molecular weight of 347.80 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]methanesulfonamide.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]methanesulfonamide
PubChem CID75389786
Molecular FormulaC13H15ClFN3O3S
Molecular Weight347.80 g/mol
Exact Mass347.05
IUPAC Name1-(3-chloro-4-fluorophenyl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]methanesulfonamide
SMILESCn1cc(C(O)CNS(=O)(=O)Cc2ccc(F)c(Cl)c2)cn1
InChIInChI=1S/C13H15ClFN3O3S/c1-18-7-10(5-16-18)13(19)6-17-22(20,21)8-9-2-3-12(15)11(14)4-9/h2-5,7,13,17,19H,6,8H2,1H3
InChIKeyNBWRDJRNLJKDJV-UHFFFAOYSA-N
XLogP1.37
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methanol
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3-chloro-N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-4-fluorobenzenesulfonamide
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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]methanesulfonamide?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]methanesulfonamide (CID 75389786) is 1-(3-chloro-4-fluorophenyl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]methanesulfonamide.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]methanesulfonamide?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]methanesulfonamide is Cn1cc(C(O)CNS(=O)(=O)Cc2ccc(F)c(Cl)c2)cn1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]methanesulfonamide?
The InChIKey is NBWRDJRNLJKDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN3O3S/c1-18-7-10(5-16-18)13(19)6-17-22(20,21)8-9-2-3-12(15)11(14)4-9/h2-5,7,13,17,19H,6,8H2,1H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]methanesulfonamide?
1-(3-chloro-4-fluorophenyl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]methanesulfonamide has a molecular weight of 347.80 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]methanesulfonamide is sourced from PubChem (CID 75389786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).