3-chloro-2-fluoro-N-[[(2R,4S)-2-methyloxan-4-yl]methyl]benzenesulfonamide

C13H17ClFNO3S — CID 125136254

IUPAC3-chloro-2-fluoro-N-[[(2R,4S)-2-methyloxan-4-yl]methyl]benzenesulfonamide
SMILESC[C@@H]1C[C@@H](CNS(=O)(=O)c2cccc(Cl)c2F)CCO1
InChIInChI=1S/C13H17ClFNO3S/c1-9-7-10(5-6-19-9)8-16-20(17,18)12-4-2-3-11(14)13(12)15/h2-4,9-10,16H,5-8H2,1H3/t9-,10+/m1/s1
InChIKeyPHHVSVPHXRDOQT-ZJUUUORDSA-N
MW321.80 g/mol
LogP2.57
Rot. Bonds4

About 3-chloro-2-fluoro-N-[[(2R,4S)-2-methyloxan-4-yl]methyl]benzenesulfonamide

3-chloro-2-fluoro-N-[[(2R,4S)-2-methyloxan-4-yl]methyl]benzenesulfonamide (PubChem CID 125136254) has the molecular formula C13H17ClFNO3S and a molecular weight of 321.80 g/mol. Its IUPAC name is 3-chloro-2-fluoro-N-[[(2R,4S)-2-methyloxan-4-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-2-fluoro-N-[[(2R,4S)-2-methyloxan-4-yl]methyl]benzenesulfonamide
PubChem CID125136254
Molecular FormulaC13H17ClFNO3S
Molecular Weight321.80 g/mol
Exact Mass321.06
IUPAC Name3-chloro-2-fluoro-N-[[(2R,4S)-2-methyloxan-4-yl]methyl]benzenesulfonamide
SMILESC[C@@H]1C[C@@H](CNS(=O)(=O)c2cccc(Cl)c2F)CCO1
InChIInChI=1S/C13H17ClFNO3S/c1-9-7-10(5-6-19-9)8-16-20(17,18)12-4-2-3-11(14)13(12)15/h2-4,9-10,16H,5-8H2,1H3/t9-,10+/m1/s1
InChIKeyPHHVSVPHXRDOQT-ZJUUUORDSA-N
XLogP2.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-[(2-methyloxan-4-yl)methyl]benzenesulfonamide
CID 75440507
2-chloro-N-[(3-chlorocyclobutyl)methyl]benzenesulfonamide
CID 66004603
3-chloro-2-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 43502012
2-chloro-N-[(3-methylcyclopentyl)methyl]pyridine-3-sulfonamide
CID 107412513
3-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-fluorobenzenesulfonamide
CID 47359083
N-(3-aminobutyl)-3-chloro-2-fluorobenzenesulfonamide
CID 63251282
N-[[(2R,4S)-2-methyloxan-4-yl]methyl]-1-(4-nitrophenyl)methanesulfonamide
CID 125136236
N-[(1-aminocyclobutyl)methyl]-3-chloro-2-fluorobenzenesulfonamide
CID 113411801
3-amino-2,4-difluoro-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 107343305
1-methyl-N-[(2-methyloxan-4-yl)methyl]-3,4-dihydro-2H-quinoline-7-sulfonamide
CID 75398819
3-chloro-2-fluoro-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]benzenesulfonamide
CID 46457742
1-[(3-chlorophenyl)methyl]-3-[[(2S,4S)-2-methyloxan-4-yl]methyl]urea
CID 125136345

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-fluoro-N-[[(2R,4S)-2-methyloxan-4-yl]methyl]benzenesulfonamide?
The IUPAC name of 3-chloro-2-fluoro-N-[[(2R,4S)-2-methyloxan-4-yl]methyl]benzenesulfonamide (CID 125136254) is 3-chloro-2-fluoro-N-[[(2R,4S)-2-methyloxan-4-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-2-fluoro-N-[[(2R,4S)-2-methyloxan-4-yl]methyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-2-fluoro-N-[[(2R,4S)-2-methyloxan-4-yl]methyl]benzenesulfonamide is C[C@@H]1C[C@@H](CNS(=O)(=O)c2cccc(Cl)c2F)CCO1.
What is the InChIKey of 3-chloro-2-fluoro-N-[[(2R,4S)-2-methyloxan-4-yl]methyl]benzenesulfonamide?
The InChIKey is PHHVSVPHXRDOQT-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H17ClFNO3S/c1-9-7-10(5-6-19-9)8-16-20(17,18)12-4-2-3-11(14)13(12)15/h2-4,9-10,16H,5-8H2,1H3/t9-,10+/m1/s1.
What are the key properties of 3-chloro-2-fluoro-N-[[(2R,4S)-2-methyloxan-4-yl]methyl]benzenesulfonamide?
3-chloro-2-fluoro-N-[[(2R,4S)-2-methyloxan-4-yl]methyl]benzenesulfonamide has a molecular weight of 321.80 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluoro-N-[[(2R,4S)-2-methyloxan-4-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 125136254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).