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

C14H19Cl2NO3S — CID 97166740

IUPAC(3S,4S)-3-[(2,5-dichlorophenyl)methyl]-N,N-dimethyloxane-4-sulfonamide
SMILESCN(C)S(=O)(=O)[C@H]1CCOC[C@@H]1Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C14H19Cl2NO3S/c1-17(2)21(18,19)14-5-6-20-9-11(14)7-10-8-12(15)3-4-13(10)16/h3-4,8,11,14H,5-7,9H2,1-2H3/t11-,14-/m0/s1
InChIKeyZTMCJUKAAMQACC-FZMZJTMJSA-N
MW352.28 g/mol
LogP2.83
Rot. Bonds4

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

(3S,4S)-3-[(2,5-dichlorophenyl)methyl]-N,N-dimethyloxane-4-sulfonamide (PubChem CID 97166740) has the molecular formula C14H19Cl2NO3S and a molecular weight of 352.28 g/mol. Its IUPAC name is (3S,4S)-3-[(2,5-dichlorophenyl)methyl]-N,N-dimethyloxane-4-sulfonamide.

Molecular Properties

Compound Name(3S,4S)-3-[(2,5-dichlorophenyl)methyl]-N,N-dimethyloxane-4-sulfonamide
PubChem CID97166740
Molecular FormulaC14H19Cl2NO3S
Molecular Weight352.28 g/mol
Exact Mass351.05
IUPAC Name(3S,4S)-3-[(2,5-dichlorophenyl)methyl]-N,N-dimethyloxane-4-sulfonamide
SMILESCN(C)S(=O)(=O)[C@H]1CCOC[C@@H]1Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C14H19Cl2NO3S/c1-17(2)21(18,19)14-5-6-20-9-11(14)7-10-8-12(15)3-4-13(10)16/h3-4,8,11,14H,5-7,9H2,1-2H3/t11-,14-/m0/s1
InChIKeyZTMCJUKAAMQACC-FZMZJTMJSA-N
XLogP2.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[(2,5-dichlorophenyl)methyl]-N,N-dimethyloxane-4-sulfonamide?
The IUPAC name of (3S,4S)-3-[(2,5-dichlorophenyl)methyl]-N,N-dimethyloxane-4-sulfonamide (CID 97166740) is (3S,4S)-3-[(2,5-dichlorophenyl)methyl]-N,N-dimethyloxane-4-sulfonamide.
What is the SMILES notation for (3S,4S)-3-[(2,5-dichlorophenyl)methyl]-N,N-dimethyloxane-4-sulfonamide?
The canonical SMILES for (3S,4S)-3-[(2,5-dichlorophenyl)methyl]-N,N-dimethyloxane-4-sulfonamide is CN(C)S(=O)(=O)[C@H]1CCOC[C@@H]1Cc1cc(Cl)ccc1Cl.
What is the InChIKey of (3S,4S)-3-[(2,5-dichlorophenyl)methyl]-N,N-dimethyloxane-4-sulfonamide?
The InChIKey is ZTMCJUKAAMQACC-FZMZJTMJSA-N. The full InChI is InChI=1S/C14H19Cl2NO3S/c1-17(2)21(18,19)14-5-6-20-9-11(14)7-10-8-12(15)3-4-13(10)16/h3-4,8,11,14H,5-7,9H2,1-2H3/t11-,14-/m0/s1.
What are the key properties of (3S,4S)-3-[(2,5-dichlorophenyl)methyl]-N,N-dimethyloxane-4-sulfonamide?
(3S,4S)-3-[(2,5-dichlorophenyl)methyl]-N,N-dimethyloxane-4-sulfonamide has a molecular weight of 352.28 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-[(2,5-dichlorophenyl)methyl]-N,N-dimethyloxane-4-sulfonamide is sourced from PubChem (CID 97166740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).