(3R,4S)-3-[(3-chlorophenyl)methyl]oxane-4-sulfonamide

C12H16ClNO3S — CID 97169042

IUPAC(3R,4S)-3-[(3-chlorophenyl)methyl]oxane-4-sulfonamide
SMILESNS(=O)(=O)[C@H]1CCOC[C@H]1Cc1cccc(Cl)c1
InChIInChI=1S/C12H16ClNO3S/c13-11-3-1-2-9(7-11)6-10-8-17-5-4-12(10)18(14,15)16/h1-3,7,10,12H,4-6,8H2,(H2,14,15,16)/t10-,12+/m1/s1
InChIKeyPJNXTWZENVFORJ-PWSUYJOCSA-N
MW289.78 g/mol
LogP1.58
Rot. Bonds3

About (3R,4S)-3-[(3-chlorophenyl)methyl]oxane-4-sulfonamide

(3R,4S)-3-[(3-chlorophenyl)methyl]oxane-4-sulfonamide (PubChem CID 97169042) has the molecular formula C12H16ClNO3S and a molecular weight of 289.78 g/mol. Its IUPAC name is (3R,4S)-3-[(3-chlorophenyl)methyl]oxane-4-sulfonamide.

Molecular Properties

Compound Name(3R,4S)-3-[(3-chlorophenyl)methyl]oxane-4-sulfonamide
PubChem CID97169042
Molecular FormulaC12H16ClNO3S
Molecular Weight289.78 g/mol
Exact Mass289.05
IUPAC Name(3R,4S)-3-[(3-chlorophenyl)methyl]oxane-4-sulfonamide
SMILESNS(=O)(=O)[C@H]1CCOC[C@H]1Cc1cccc(Cl)c1
InChIInChI=1S/C12H16ClNO3S/c13-11-3-1-2-9(7-11)6-10-8-17-5-4-12(10)18(14,15)16/h1-3,7,10,12H,4-6,8H2,(H2,14,15,16)/t10-,12+/m1/s1
InChIKeyPJNXTWZENVFORJ-PWSUYJOCSA-N
XLogP1.58
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.78
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4S)-3-[(3-fluorophenyl)methyl]oxane-4-sulfonamide
CID 97169046
(3R,4S)-3-[(3-chlorophenyl)methyl]-N-methyloxane-4-sulfonamide
CID 97168013
(3R,4R)-3-[(4-chlorophenyl)methyl]oxane-4-sulfonamide
CID 97169032
3-[(3-chlorophenyl)methyl]-N-propan-2-yloxane-4-sulfonamide
CID 71633153
3-[(2,4-dichlorophenyl)methyl]oxane-4-sulfonamide
CID 71649230
(3S,4S)-3-[(2,5-dichlorophenyl)methyl]oxane-4-sulfonamide
CID 97169015
3-[(2-chlorophenyl)methyl]oxane-4-sulfonamide
CID 71649235
(3R,4R)-3-[(3-chlorophenyl)methyl]-N-methyloxan-4-amine
CID 97167889
(3S,4R)-3-[(4-chlorophenyl)methyl]oxane-4-sulfonyl chloride
CID 98087195
(3R,4R)-3-[(2-fluorophenyl)methyl]oxane-4-sulfonamide
CID 97169060
(3S,4R)-3-[(2-fluorophenyl)methyl]oxane-4-sulfonamide
CID 97169061
(3R,4R)-3-[(3-fluorophenyl)methyl]-N,N-dimethyloxane-4-sulfonamide
CID 97166777

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[(3-chlorophenyl)methyl]oxane-4-sulfonamide?
The IUPAC name of (3R,4S)-3-[(3-chlorophenyl)methyl]oxane-4-sulfonamide (CID 97169042) is (3R,4S)-3-[(3-chlorophenyl)methyl]oxane-4-sulfonamide.
What is the SMILES notation for (3R,4S)-3-[(3-chlorophenyl)methyl]oxane-4-sulfonamide?
The canonical SMILES for (3R,4S)-3-[(3-chlorophenyl)methyl]oxane-4-sulfonamide is NS(=O)(=O)[C@H]1CCOC[C@H]1Cc1cccc(Cl)c1.
What is the InChIKey of (3R,4S)-3-[(3-chlorophenyl)methyl]oxane-4-sulfonamide?
The InChIKey is PJNXTWZENVFORJ-PWSUYJOCSA-N. The full InChI is InChI=1S/C12H16ClNO3S/c13-11-3-1-2-9(7-11)6-10-8-17-5-4-12(10)18(14,15)16/h1-3,7,10,12H,4-6,8H2,(H2,14,15,16)/t10-,12+/m1/s1.
What are the key properties of (3R,4S)-3-[(3-chlorophenyl)methyl]oxane-4-sulfonamide?
(3R,4S)-3-[(3-chlorophenyl)methyl]oxane-4-sulfonamide has a molecular weight of 289.78 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[(3-chlorophenyl)methyl]oxane-4-sulfonamide is sourced from PubChem (CID 97169042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).