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

C13H18ClNO3S — CID 97168013

IUPAC(3R,4S)-3-[(3-chlorophenyl)methyl]-N-methyloxane-4-sulfonamide
SMILESCNS(=O)(=O)[C@H]1CCOC[C@H]1Cc1cccc(Cl)c1
InChIInChI=1S/C13H18ClNO3S/c1-15-19(16,17)13-5-6-18-9-11(13)7-10-3-2-4-12(14)8-10/h2-4,8,11,13,15H,5-7,9H2,1H3/t11-,13+/m1/s1
InChIKeyZDJQNWJFEQEWJR-YPMHNXCESA-N
MW303.81 g/mol
LogP1.84
Rot. Bonds4

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

(3R,4S)-3-[(3-chlorophenyl)methyl]-N-methyloxane-4-sulfonamide (PubChem CID 97168013) has the molecular formula C13H18ClNO3S and a molecular weight of 303.81 g/mol. Its IUPAC name is (3R,4S)-3-[(3-chlorophenyl)methyl]-N-methyloxane-4-sulfonamide.

Molecular Properties

Compound Name(3R,4S)-3-[(3-chlorophenyl)methyl]-N-methyloxane-4-sulfonamide
PubChem CID97168013
Molecular FormulaC13H18ClNO3S
Molecular Weight303.81 g/mol
Exact Mass303.07
IUPAC Name(3R,4S)-3-[(3-chlorophenyl)methyl]-N-methyloxane-4-sulfonamide
SMILESCNS(=O)(=O)[C@H]1CCOC[C@H]1Cc1cccc(Cl)c1
InChIInChI=1S/C13H18ClNO3S/c1-15-19(16,17)13-5-6-18-9-11(13)7-10-3-2-4-12(14)8-10/h2-4,8,11,13,15H,5-7,9H2,1H3/t11-,13+/m1/s1
InChIKeyZDJQNWJFEQEWJR-YPMHNXCESA-N
XLogP1.84
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.81
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-chlorophenyl)methyl]-N-propan-2-yloxane-4-sulfonamide
CID 71633153
(3R,4S)-3-[(3,4-dichlorophenyl)methyl]-N-methyloxane-4-sulfonamide
CID 97167993
(3R,4S)-3-[(3-chlorophenyl)methyl]oxane-4-sulfonamide
CID 97169042
(3R,4R)-3-[(3-chlorophenyl)methyl]-N-methyloxan-4-amine
CID 97167889
3-[(4-bromophenyl)methyl]-N-methyloxane-4-sulfonamide
CID 71648171
(3R,4R)-3-[(4-methoxyphenyl)methyl]-N-methyloxane-4-sulfonamide
CID 97168008
(3S,4R)-N-methyl-3-[(2-methylphenyl)methyl]oxane-4-sulfonamide
CID 97168021
3-[(2-fluorophenyl)methyl]-N-methyloxane-4-sulfonamide
CID 71648184
(3R,4R)-3-[(4-chlorophenyl)methyl]-N-cyclopropyloxane-4-sulfonamide
CID 97166603
(3S,4S)-3-[(4-chlorophenyl)methyl]-N-cyclopropyloxane-4-sulfonamide
CID 97166602
(3R,4S)-3-[(2,6-dichlorophenyl)methyl]-N-ethyloxane-4-sulfonamide
CID 97177635
(3S,4S)-3-[(2,5-dichlorophenyl)methyl]-N-ethyloxane-4-sulfonamide
CID 97177641

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[(3-chlorophenyl)methyl]-N-methyloxane-4-sulfonamide?
The IUPAC name of (3R,4S)-3-[(3-chlorophenyl)methyl]-N-methyloxane-4-sulfonamide (CID 97168013) is (3R,4S)-3-[(3-chlorophenyl)methyl]-N-methyloxane-4-sulfonamide.
What is the SMILES notation for (3R,4S)-3-[(3-chlorophenyl)methyl]-N-methyloxane-4-sulfonamide?
The canonical SMILES for (3R,4S)-3-[(3-chlorophenyl)methyl]-N-methyloxane-4-sulfonamide is CNS(=O)(=O)[C@H]1CCOC[C@H]1Cc1cccc(Cl)c1.
What is the InChIKey of (3R,4S)-3-[(3-chlorophenyl)methyl]-N-methyloxane-4-sulfonamide?
The InChIKey is ZDJQNWJFEQEWJR-YPMHNXCESA-N. The full InChI is InChI=1S/C13H18ClNO3S/c1-15-19(16,17)13-5-6-18-9-11(13)7-10-3-2-4-12(14)8-10/h2-4,8,11,13,15H,5-7,9H2,1H3/t11-,13+/m1/s1.
What are the key properties of (3R,4S)-3-[(3-chlorophenyl)methyl]-N-methyloxane-4-sulfonamide?
(3R,4S)-3-[(3-chlorophenyl)methyl]-N-methyloxane-4-sulfonamide has a molecular weight of 303.81 g/mol, XLogP of 1.84, 4 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]-N-methyloxane-4-sulfonamide is sourced from PubChem (CID 97168013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).