2-chloro-5-fluoro-N-[(2R)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]benzenesulfonamide

C13H15ClFN3O3S — CID 97239456

IUPAC2-chloro-5-fluoro-N-[(2R)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]benzenesulfonamide
SMILESCn1cc([C@@](C)(O)CNS(=O)(=O)c2cc(F)ccc2Cl)cn1
InChIInChI=1S/C13H15ClFN3O3S/c1-13(19,9-6-16-18(2)7-9)8-17-22(20,21)12-5-10(15)3-4-11(12)14/h3-7,17,19H,8H2,1-2H3/t13-/m0/s1
InChIKeyWNFDZGFROZZKFY-ZDUSSCGKSA-N
MW347.80 g/mol
LogP1.40
Rot. Bonds5

About 2-chloro-5-fluoro-N-[(2R)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]benzenesulfonamide

2-chloro-5-fluoro-N-[(2R)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]benzenesulfonamide (PubChem CID 97239456) has the molecular formula C13H15ClFN3O3S and a molecular weight of 347.80 g/mol. Its IUPAC name is 2-chloro-5-fluoro-N-[(2R)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-5-fluoro-N-[(2R)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]benzenesulfonamide
PubChem CID97239456
Molecular FormulaC13H15ClFN3O3S
Molecular Weight347.80 g/mol
Exact Mass347.05
IUPAC Name2-chloro-5-fluoro-N-[(2R)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]benzenesulfonamide
SMILESCn1cc([C@@](C)(O)CNS(=O)(=O)c2cc(F)ccc2Cl)cn1
InChIInChI=1S/C13H15ClFN3O3S/c1-13(19,9-6-16-18(2)7-9)8-17-22(20,21)12-5-10(15)3-4-11(12)14/h3-7,17,19H,8H2,1-2H3/t13-/m0/s1
InChIKeyWNFDZGFROZZKFY-ZDUSSCGKSA-N
XLogP1.40
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-chloro-4-fluorophenyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
CID 111458897
3,4-dichloro-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]benzamide
CID 111458799
5-fluoro-2-hydroxy-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]benzamide
CID 111664836
1-[(4-fluoro-2-methylphenyl)methylamino]-2-(1-methylpyrazol-4-yl)propan-2-ol
CID 111457702
2-chloro-6-fluoro-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]benzamide
CID 111519861
2-chloro-N-(5-chloro-2,2-dimethylpentyl)-5-fluorobenzenesulfonamide
CID 106146182
1-(methylamino)-2-(1-methylpyrazol-4-yl)propan-2-ol
CID 66036984
2-chloro-5-fluoro-N-[2-(methylamino)ethyl]benzenesulfonamide
CID 115752308
1-[2-(3-fluorophenyl)ethyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
CID 111457977
2,5-dichloro-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]thiophene-3-carboxamide
CID 111458654
N-[(2R)-2-hydroxy-2-thiophen-3-ylpropyl]-1-methylpyrazole-4-sulfonamide
CID 97239434
N-[2-(4-fluorophenyl)-2-hydroxypropyl]-2-methylbenzenesulfonamide
CID 110291476

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-fluoro-N-[(2R)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]benzenesulfonamide?
The IUPAC name of 2-chloro-5-fluoro-N-[(2R)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]benzenesulfonamide (CID 97239456) is 2-chloro-5-fluoro-N-[(2R)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-5-fluoro-N-[(2R)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-5-fluoro-N-[(2R)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]benzenesulfonamide is Cn1cc([C@@](C)(O)CNS(=O)(=O)c2cc(F)ccc2Cl)cn1.
What is the InChIKey of 2-chloro-5-fluoro-N-[(2R)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]benzenesulfonamide?
The InChIKey is WNFDZGFROZZKFY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H15ClFN3O3S/c1-13(19,9-6-16-18(2)7-9)8-17-22(20,21)12-5-10(15)3-4-11(12)14/h3-7,17,19H,8H2,1-2H3/t13-/m0/s1.
What are the key properties of 2-chloro-5-fluoro-N-[(2R)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]benzenesulfonamide?
2-chloro-5-fluoro-N-[(2R)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]benzenesulfonamide has a molecular weight of 347.80 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-N-[(2R)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]benzenesulfonamide is sourced from PubChem (CID 97239456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).