3-chloro-4-fluoro-N-[(1S,3R)-3-hydroxycyclohexyl]benzenesulfonamide

C12H15ClFNO3S — CID 95984028

IUPAC3-chloro-4-fluoro-N-[(1S,3R)-3-hydroxycyclohexyl]benzenesulfonamide
SMILESO=S(=O)(N[C@H]1CCC[C@@H](O)C1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H15ClFNO3S/c13-11-7-10(4-5-12(11)14)19(17,18)15-8-2-1-3-9(16)6-8/h4-5,7-9,15-16H,1-3,6H2/t8-,9+/m0/s1
InChIKeyDKUOKMIHBSOLLL-DTWKUNHWSA-N
MW307.77 g/mol
LogP2.06
Rot. Bonds3

About 3-chloro-4-fluoro-N-[(1S,3R)-3-hydroxycyclohexyl]benzenesulfonamide

3-chloro-4-fluoro-N-[(1S,3R)-3-hydroxycyclohexyl]benzenesulfonamide (PubChem CID 95984028) has the molecular formula C12H15ClFNO3S and a molecular weight of 307.77 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[(1S,3R)-3-hydroxycyclohexyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[(1S,3R)-3-hydroxycyclohexyl]benzenesulfonamide
PubChem CID95984028
Molecular FormulaC12H15ClFNO3S
Molecular Weight307.77 g/mol
Exact Mass307.04
IUPAC Name3-chloro-4-fluoro-N-[(1S,3R)-3-hydroxycyclohexyl]benzenesulfonamide
SMILESO=S(=O)(N[C@H]1CCC[C@@H](O)C1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H15ClFNO3S/c13-11-7-10(4-5-12(11)14)19(17,18)15-8-2-1-3-9(16)6-8/h4-5,7-9,15-16H,1-3,6H2/t8-,9+/m0/s1
InChIKeyDKUOKMIHBSOLLL-DTWKUNHWSA-N
XLogP2.06
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.77
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-2-fluoro-N-(1-hydroxypropan-2-yl)benzenesulfonamide
CID 43502186
5-chloro-2-fluoro-N-(1-hydroxypropan-2-yl)benzenesulfonamide
CID 46902197
3-chloro-2-fluoro-N-[(2R)-1-hydroxypropan-2-yl]benzenesulfonamide
CID 53240172
5-chloro-2-fluoro-N-[(2R)-1-hydroxypropan-2-yl]benzenesulfonamide
CID 53240211
3-fluoro-N-(3-hydroxycyclohexyl)benzenesulfonamide
CID 71786248
3-chloro-4-fluoro-N-(3-hydroxycyclohexyl)benzenesulfonamide
CID 71786249
2,6-difluoro-N-(3-hydroxycyclohexyl)benzenesulfonamide
CID 71786253
3-chloro-4-fluoro-N-[(3R,4S)-3-hydroxyoxan-4-yl]benzenesulfonamide
CID 164630986
N-[(1R)-4-Amino-1-(hydroxymethyl)butyl]-2-chloro-4-fluorobenzenesulfonamide
CID 57665655
N-(5-amino-1-hydroxypentan-2-yl)-2-chloro-4-fluorobenzenesulfonamide
CID 76587333
3-chloro-2-fluoro-N-(2-hydroxybutyl)benzenesulfonamide
CID 116243320
3-chloro-2-fluoro-N-[(2R)-2-hydroxybutyl]benzenesulfonamide
CID 169261797

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[(1S,3R)-3-hydroxycyclohexyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-fluoro-N-[(1S,3R)-3-hydroxycyclohexyl]benzenesulfonamide (CID 95984028) is 3-chloro-4-fluoro-N-[(1S,3R)-3-hydroxycyclohexyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-[(1S,3R)-3-hydroxycyclohexyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-fluoro-N-[(1S,3R)-3-hydroxycyclohexyl]benzenesulfonamide is O=S(=O)(N[C@H]1CCC[C@@H](O)C1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-fluoro-N-[(1S,3R)-3-hydroxycyclohexyl]benzenesulfonamide?
The InChIKey is DKUOKMIHBSOLLL-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H15ClFNO3S/c13-11-7-10(4-5-12(11)14)19(17,18)15-8-2-1-3-9(16)6-8/h4-5,7-9,15-16H,1-3,6H2/t8-,9+/m0/s1.
What are the key properties of 3-chloro-4-fluoro-N-[(1S,3R)-3-hydroxycyclohexyl]benzenesulfonamide?
3-chloro-4-fluoro-N-[(1S,3R)-3-hydroxycyclohexyl]benzenesulfonamide has a molecular weight of 307.77 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[(1S,3R)-3-hydroxycyclohexyl]benzenesulfonamide is sourced from PubChem (CID 95984028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).