(3S,4R)-N-methyl-3-[(2-methylphenyl)methyl]oxane-4-sulfonamide

C14H21NO3S — CID 97168021

IUPAC(3S,4R)-N-methyl-3-[(2-methylphenyl)methyl]oxane-4-sulfonamide
SMILESCNS(=O)(=O)[C@@H]1CCOC[C@@H]1Cc1ccccc1C
InChIInChI=1S/C14H21NO3S/c1-11-5-3-4-6-12(11)9-13-10-18-8-7-14(13)19(16,17)15-2/h3-6,13-15H,7-10H2,1-2H3/t13-,14+/m0/s1
InChIKeyMZYOTJQXEXEXKV-UONOGXRCSA-N
MW283.39 g/mol
LogP1.49
Rot. Bonds4

About (3S,4R)-N-methyl-3-[(2-methylphenyl)methyl]oxane-4-sulfonamide

(3S,4R)-N-methyl-3-[(2-methylphenyl)methyl]oxane-4-sulfonamide (PubChem CID 97168021) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is (3S,4R)-N-methyl-3-[(2-methylphenyl)methyl]oxane-4-sulfonamide.

Molecular Properties

Compound Name(3S,4R)-N-methyl-3-[(2-methylphenyl)methyl]oxane-4-sulfonamide
PubChem CID97168021
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name(3S,4R)-N-methyl-3-[(2-methylphenyl)methyl]oxane-4-sulfonamide
SMILESCNS(=O)(=O)[C@@H]1CCOC[C@@H]1Cc1ccccc1C
InChIInChI=1S/C14H21NO3S/c1-11-5-3-4-6-12(11)9-13-10-18-8-7-14(13)19(16,17)15-2/h3-6,13-15H,7-10H2,1-2H3/t13-,14+/m0/s1
InChIKeyMZYOTJQXEXEXKV-UONOGXRCSA-N
XLogP1.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-methyl-3-[(2-methylphenyl)methyl]oxane-4-sulfonamide?
The IUPAC name of (3S,4R)-N-methyl-3-[(2-methylphenyl)methyl]oxane-4-sulfonamide (CID 97168021) is (3S,4R)-N-methyl-3-[(2-methylphenyl)methyl]oxane-4-sulfonamide.
What is the SMILES notation for (3S,4R)-N-methyl-3-[(2-methylphenyl)methyl]oxane-4-sulfonamide?
The canonical SMILES for (3S,4R)-N-methyl-3-[(2-methylphenyl)methyl]oxane-4-sulfonamide is CNS(=O)(=O)[C@@H]1CCOC[C@@H]1Cc1ccccc1C.
What is the InChIKey of (3S,4R)-N-methyl-3-[(2-methylphenyl)methyl]oxane-4-sulfonamide?
The InChIKey is MZYOTJQXEXEXKV-UONOGXRCSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-11-5-3-4-6-12(11)9-13-10-18-8-7-14(13)19(16,17)15-2/h3-6,13-15H,7-10H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of (3S,4R)-N-methyl-3-[(2-methylphenyl)methyl]oxane-4-sulfonamide?
(3S,4R)-N-methyl-3-[(2-methylphenyl)methyl]oxane-4-sulfonamide has a molecular weight of 283.39 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-methyl-3-[(2-methylphenyl)methyl]oxane-4-sulfonamide is sourced from PubChem (CID 97168021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).