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

C14H20ClNO3S — CID 97166760

IUPAC(3S,4S)-3-[(4-chlorophenyl)methyl]-N,N-dimethyloxane-4-sulfonamide
SMILESCN(C)S(=O)(=O)[C@H]1CCOC[C@@H]1Cc1ccc(Cl)cc1
InChIInChI=1S/C14H20ClNO3S/c1-16(2)20(17,18)14-7-8-19-10-12(14)9-11-3-5-13(15)6-4-11/h3-6,12,14H,7-10H2,1-2H3/t12-,14-/m0/s1
InChIKeyRDRIJCGCRRFSKL-JSGCOSHPSA-N
MW317.84 g/mol
LogP2.18
Rot. Bonds4

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

(3S,4S)-3-[(4-chlorophenyl)methyl]-N,N-dimethyloxane-4-sulfonamide (PubChem CID 97166760) has the molecular formula C14H20ClNO3S and a molecular weight of 317.84 g/mol. Its IUPAC name is (3S,4S)-3-[(4-chlorophenyl)methyl]-N,N-dimethyloxane-4-sulfonamide.

Molecular Properties

Compound Name(3S,4S)-3-[(4-chlorophenyl)methyl]-N,N-dimethyloxane-4-sulfonamide
PubChem CID97166760
Molecular FormulaC14H20ClNO3S
Molecular Weight317.84 g/mol
Exact Mass317.09
IUPAC Name(3S,4S)-3-[(4-chlorophenyl)methyl]-N,N-dimethyloxane-4-sulfonamide
SMILESCN(C)S(=O)(=O)[C@H]1CCOC[C@@H]1Cc1ccc(Cl)cc1
InChIInChI=1S/C14H20ClNO3S/c1-16(2)20(17,18)14-7-8-19-10-12(14)9-11-3-5-13(15)6-4-11/h3-6,12,14H,7-10H2,1-2H3/t12-,14-/m0/s1
InChIKeyRDRIJCGCRRFSKL-JSGCOSHPSA-N
XLogP2.18
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.84
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-cyanophenyl)methyl]-N,N-dimethyloxane-4-sulfonamide
CID 71646874
(3S,4R)-3-[(4-chlorophenyl)methyl]oxane-4-sulfonyl chloride
CID 98087195
(3S,4S)-3-[(2,5-dichlorophenyl)methyl]-N,N-dimethyloxane-4-sulfonamide
CID 97166740
3-[(2,4-dichlorophenyl)methyl]-N,N-dimethyloxane-4-sulfonamide
CID 71646877
(3R,4R)-3-[(4-chlorophenyl)methyl]oxane-4-sulfonamide
CID 97169032
(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,4R)-3-[(3-fluorophenyl)methyl]-N,N-dimethyloxane-4-sulfonamide
CID 97166777
3-[(3-fluorophenyl)methyl]-N,N-dimethyloxane-4-sulfonamide
CID 71646880
3-[(4-chlorophenyl)methyl]oxan-4-ol
CID 71649863
(3S,4R)-3-[(4-fluorophenyl)methyl]oxane-4-sulfonyl chloride
CID 98088993
(3R,4S)-3-[(4-chlorophenyl)methyl]oxane-4-thiol
CID 97169900

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[(4-chlorophenyl)methyl]-N,N-dimethyloxane-4-sulfonamide?
The IUPAC name of (3S,4S)-3-[(4-chlorophenyl)methyl]-N,N-dimethyloxane-4-sulfonamide (CID 97166760) is (3S,4S)-3-[(4-chlorophenyl)methyl]-N,N-dimethyloxane-4-sulfonamide.
What is the SMILES notation for (3S,4S)-3-[(4-chlorophenyl)methyl]-N,N-dimethyloxane-4-sulfonamide?
The canonical SMILES for (3S,4S)-3-[(4-chlorophenyl)methyl]-N,N-dimethyloxane-4-sulfonamide is CN(C)S(=O)(=O)[C@H]1CCOC[C@@H]1Cc1ccc(Cl)cc1.
What is the InChIKey of (3S,4S)-3-[(4-chlorophenyl)methyl]-N,N-dimethyloxane-4-sulfonamide?
The InChIKey is RDRIJCGCRRFSKL-JSGCOSHPSA-N. The full InChI is InChI=1S/C14H20ClNO3S/c1-16(2)20(17,18)14-7-8-19-10-12(14)9-11-3-5-13(15)6-4-11/h3-6,12,14H,7-10H2,1-2H3/t12-,14-/m0/s1.
What are the key properties of (3S,4S)-3-[(4-chlorophenyl)methyl]-N,N-dimethyloxane-4-sulfonamide?
(3S,4S)-3-[(4-chlorophenyl)methyl]-N,N-dimethyloxane-4-sulfonamide has a molecular weight of 317.84 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-[(4-chlorophenyl)methyl]-N,N-dimethyloxane-4-sulfonamide is sourced from PubChem (CID 97166760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).