(3S,4S)-3-[(2,5-dichlorophenyl)methyl]oxane-4-sulfonamide

C12H15Cl2NO3S — CID 97169015

IUPAC(3S,4S)-3-[(2,5-dichlorophenyl)methyl]oxane-4-sulfonamide
SMILESNS(=O)(=O)[C@H]1CCOC[C@@H]1Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C12H15Cl2NO3S/c13-10-1-2-11(14)8(6-10)5-9-7-18-4-3-12(9)19(15,16)17/h1-2,6,9,12H,3-5,7H2,(H2,15,16,17)/t9-,12-/m0/s1
InChIKeyZLMYCOFNRDCWDA-CABZTGNLSA-N
MW324.23 g/mol
LogP2.23
Rot. Bonds3

About (3S,4S)-3-[(2,5-dichlorophenyl)methyl]oxane-4-sulfonamide

(3S,4S)-3-[(2,5-dichlorophenyl)methyl]oxane-4-sulfonamide (PubChem CID 97169015) has the molecular formula C12H15Cl2NO3S and a molecular weight of 324.23 g/mol. Its IUPAC name is (3S,4S)-3-[(2,5-dichlorophenyl)methyl]oxane-4-sulfonamide.

Molecular Properties

Compound Name(3S,4S)-3-[(2,5-dichlorophenyl)methyl]oxane-4-sulfonamide
PubChem CID97169015
Molecular FormulaC12H15Cl2NO3S
Molecular Weight324.23 g/mol
Exact Mass323.01
IUPAC Name(3S,4S)-3-[(2,5-dichlorophenyl)methyl]oxane-4-sulfonamide
SMILESNS(=O)(=O)[C@H]1CCOC[C@@H]1Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C12H15Cl2NO3S/c13-10-1-2-11(14)8(6-10)5-9-7-18-4-3-12(9)19(15,16)17/h1-2,6,9,12H,3-5,7H2,(H2,15,16,17)/t9-,12-/m0/s1
InChIKeyZLMYCOFNRDCWDA-CABZTGNLSA-N
XLogP2.23
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.23
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[(2,5-dichlorophenyl)methyl]oxane-4-sulfonamide?
The IUPAC name of (3S,4S)-3-[(2,5-dichlorophenyl)methyl]oxane-4-sulfonamide (CID 97169015) is (3S,4S)-3-[(2,5-dichlorophenyl)methyl]oxane-4-sulfonamide.
What is the SMILES notation for (3S,4S)-3-[(2,5-dichlorophenyl)methyl]oxane-4-sulfonamide?
The canonical SMILES for (3S,4S)-3-[(2,5-dichlorophenyl)methyl]oxane-4-sulfonamide is NS(=O)(=O)[C@H]1CCOC[C@@H]1Cc1cc(Cl)ccc1Cl.
What is the InChIKey of (3S,4S)-3-[(2,5-dichlorophenyl)methyl]oxane-4-sulfonamide?
The InChIKey is ZLMYCOFNRDCWDA-CABZTGNLSA-N. The full InChI is InChI=1S/C12H15Cl2NO3S/c13-10-1-2-11(14)8(6-10)5-9-7-18-4-3-12(9)19(15,16)17/h1-2,6,9,12H,3-5,7H2,(H2,15,16,17)/t9-,12-/m0/s1.
What are the key properties of (3S,4S)-3-[(2,5-dichlorophenyl)methyl]oxane-4-sulfonamide?
(3S,4S)-3-[(2,5-dichlorophenyl)methyl]oxane-4-sulfonamide has a molecular weight of 324.23 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-[(2,5-dichlorophenyl)methyl]oxane-4-sulfonamide is sourced from PubChem (CID 97169015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).