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

C14H19Cl2NO3S — CID 97177641

IUPAC(3S,4S)-3-[(2,5-dichlorophenyl)methyl]-N-ethyloxane-4-sulfonamide
SMILESCCNS(=O)(=O)[C@H]1CCOC[C@@H]1Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C14H19Cl2NO3S/c1-2-17-21(18,19)14-5-6-20-9-11(14)7-10-8-12(15)3-4-13(10)16/h3-4,8,11,14,17H,2,5-7,9H2,1H3/t11-,14-/m0/s1
InChIKeyBBAHPAFCILSHRE-FZMZJTMJSA-N
MW352.28 g/mol
LogP2.88
Rot. Bonds5

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

(3S,4S)-3-[(2,5-dichlorophenyl)methyl]-N-ethyloxane-4-sulfonamide (PubChem CID 97177641) 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-ethyloxane-4-sulfonamide.

Molecular Properties

Compound Name(3S,4S)-3-[(2,5-dichlorophenyl)methyl]-N-ethyloxane-4-sulfonamide
PubChem CID97177641
Molecular FormulaC14H19Cl2NO3S
Molecular Weight352.28 g/mol
Exact Mass351.05
IUPAC Name(3S,4S)-3-[(2,5-dichlorophenyl)methyl]-N-ethyloxane-4-sulfonamide
SMILESCCNS(=O)(=O)[C@H]1CCOC[C@@H]1Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C14H19Cl2NO3S/c1-2-17-21(18,19)14-5-6-20-9-11(14)7-10-8-12(15)3-4-13(10)16/h3-4,8,11,14,17H,2,5-7,9H2,1H3/t11-,14-/m0/s1
InChIKeyBBAHPAFCILSHRE-FZMZJTMJSA-N
XLogP2.88
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4R)-3-[(2,4-dichlorophenyl)methyl]-N-ethyloxane-4-sulfonamide
CID 97177666
(3S,4S)-3-[(2,5-dichlorophenyl)methyl]oxane-4-sulfonamide
CID 97169015
(3S,4S)-3-[(2,5-dichlorophenyl)methyl]-N,N-dimethyloxane-4-sulfonamide
CID 97166740
(3R,4S)-3-[(2,6-dichlorophenyl)methyl]-N-ethyloxane-4-sulfonamide
CID 97177635
N-ethyl-3-[(2-methylphenyl)methyl]oxane-4-sulfonamide
CID 71635460
(3R,4R)-N-cyclopropyl-3-[(2,4-dichlorophenyl)methyl]oxane-4-sulfonamide
CID 97166599
(3R,4S)-N-ethyl-3-[(4-methylphenyl)methyl]oxane-4-sulfonamide
CID 97177651
(3R,4S)-3-[(2,5-dichlorophenyl)methyl]-N-methyloxan-4-amine
CID 97167854
3-[(2,5-dichlorophenyl)methyl]-N-methyloxan-4-amine
CID 71648098
3-[(2,4-dichlorophenyl)methyl]oxane-4-sulfonamide
CID 71649230
3-[(2,4-dichlorophenyl)methyl]-N,N-dimethyloxane-4-sulfonamide
CID 71646877
(3R,4S)-3-[(3,4-dichlorophenyl)methyl]-N-methyloxane-4-sulfonamide
CID 97167993

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[(2,5-dichlorophenyl)methyl]-N-ethyloxane-4-sulfonamide?
The IUPAC name of (3S,4S)-3-[(2,5-dichlorophenyl)methyl]-N-ethyloxane-4-sulfonamide (CID 97177641) is (3S,4S)-3-[(2,5-dichlorophenyl)methyl]-N-ethyloxane-4-sulfonamide.
What is the SMILES notation for (3S,4S)-3-[(2,5-dichlorophenyl)methyl]-N-ethyloxane-4-sulfonamide?
The canonical SMILES for (3S,4S)-3-[(2,5-dichlorophenyl)methyl]-N-ethyloxane-4-sulfonamide is CCNS(=O)(=O)[C@H]1CCOC[C@@H]1Cc1cc(Cl)ccc1Cl.
What is the InChIKey of (3S,4S)-3-[(2,5-dichlorophenyl)methyl]-N-ethyloxane-4-sulfonamide?
The InChIKey is BBAHPAFCILSHRE-FZMZJTMJSA-N. The full InChI is InChI=1S/C14H19Cl2NO3S/c1-2-17-21(18,19)14-5-6-20-9-11(14)7-10-8-12(15)3-4-13(10)16/h3-4,8,11,14,17H,2,5-7,9H2,1H3/t11-,14-/m0/s1.
What are the key properties of (3S,4S)-3-[(2,5-dichlorophenyl)methyl]-N-ethyloxane-4-sulfonamide?
(3S,4S)-3-[(2,5-dichlorophenyl)methyl]-N-ethyloxane-4-sulfonamide has a molecular weight of 352.28 g/mol, XLogP of 2.88, 5 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]-N-ethyloxane-4-sulfonamide is sourced from PubChem (CID 97177641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).