3-chloro-N-[(3R,4R)-4-hydroxyoxan-3-yl]-4-methylbenzenesulfonamide

C12H16ClNO4S — CID 91796047

IUPAC3-chloro-N-[(3R,4R)-4-hydroxyoxan-3-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H]2COCC[C@H]2O)cc1Cl
InChIInChI=1S/C12H16ClNO4S/c1-8-2-3-9(6-10(8)13)19(16,17)14-11-7-18-5-4-12(11)15/h2-3,6,11-12,14-15H,4-5,7H2,1H3/t11-,12-/m1/s1
InChIKeyVKASZJNEFRHEGT-VXGBXAGGSA-N
MW305.78 g/mol
LogP1.08
Rot. Bonds3

About 3-chloro-N-[(3R,4R)-4-hydroxyoxan-3-yl]-4-methylbenzenesulfonamide

3-chloro-N-[(3R,4R)-4-hydroxyoxan-3-yl]-4-methylbenzenesulfonamide (PubChem CID 91796047) has the molecular formula C12H16ClNO4S and a molecular weight of 305.78 g/mol. Its IUPAC name is 3-chloro-N-[(3R,4R)-4-hydroxyoxan-3-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[(3R,4R)-4-hydroxyoxan-3-yl]-4-methylbenzenesulfonamide
PubChem CID91796047
Molecular FormulaC12H16ClNO4S
Molecular Weight305.78 g/mol
Exact Mass305.05
IUPAC Name3-chloro-N-[(3R,4R)-4-hydroxyoxan-3-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H]2COCC[C@H]2O)cc1Cl
InChIInChI=1S/C12H16ClNO4S/c1-8-2-3-9(6-10(8)13)19(16,17)14-11-7-18-5-4-12(11)15/h2-3,6,11-12,14-15H,4-5,7H2,1H3/t11-,12-/m1/s1
InChIKeyVKASZJNEFRHEGT-VXGBXAGGSA-N
XLogP1.08
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.78
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-methyl-N-(oxan-4-yl)benzenesulfonamide
CID 110726898
3-chloro-4-methyl-N-(3-methylpiperidin-4-yl)benzenesulfonamide
CID 120725299
3-chloro-N-cyclopropyl-4-methyl-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 86986018
3,4-dichloro-N-(oxan-4-yl)benzenesulfonamide
CID 110726881
4-chloro-N-(4-hydroxyoxolan-3-yl)-2,5-dimethylbenzenesulfonamide
CID 156608191
4-bromo-3-chloro-N-(2-hydroxycyclohexyl)benzenesulfonamide
CID 134367119
3-chloro-4-methyl-N-[[(6S)-1,4-oxazepan-6-yl]methyl]benzenesulfonamide
CID 95712702
3-chloro-4-methyl-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide;hydrochloride
CID 154886414
3-bromo-4-chloro-N-(2-hydroxycyclohexyl)benzenesulfonamide
CID 106546192
3-chloro-4-cyano-N-(oxolan-3-yl)benzenesulfonamide
CID 112703665
2-chloro-4-[[(2S,3R)-2-cyclopropyloxolan-3-yl]sulfamoyl]benzoic acid
CID 146109222
4-methoxy-3-methyl-N-(oxolan-3-yl)benzenesulfonamide
CID 110868838

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(3R,4R)-4-hydroxyoxan-3-yl]-4-methylbenzenesulfonamide?
The IUPAC name of 3-chloro-N-[(3R,4R)-4-hydroxyoxan-3-yl]-4-methylbenzenesulfonamide (CID 91796047) is 3-chloro-N-[(3R,4R)-4-hydroxyoxan-3-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[(3R,4R)-4-hydroxyoxan-3-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[(3R,4R)-4-hydroxyoxan-3-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@@H]2COCC[C@H]2O)cc1Cl.
What is the InChIKey of 3-chloro-N-[(3R,4R)-4-hydroxyoxan-3-yl]-4-methylbenzenesulfonamide?
The InChIKey is VKASZJNEFRHEGT-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H16ClNO4S/c1-8-2-3-9(6-10(8)13)19(16,17)14-11-7-18-5-4-12(11)15/h2-3,6,11-12,14-15H,4-5,7H2,1H3/t11-,12-/m1/s1.
What are the key properties of 3-chloro-N-[(3R,4R)-4-hydroxyoxan-3-yl]-4-methylbenzenesulfonamide?
3-chloro-N-[(3R,4R)-4-hydroxyoxan-3-yl]-4-methylbenzenesulfonamide has a molecular weight of 305.78 g/mol, XLogP of 1.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(3R,4R)-4-hydroxyoxan-3-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 91796047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).