3-chloro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide

C13H18ClNO3S — CID 91905239

IUPAC3-chloro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide
SMILESCN(CC1CCOCC1)S(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C13H18ClNO3S/c1-15(10-11-5-7-18-8-6-11)19(16,17)13-4-2-3-12(14)9-13/h2-4,9,11H,5-8,10H2,1H3
InChIKeyBHJYINJLMFXTDW-UHFFFAOYSA-N
MW303.81 g/mol
LogP2.39
Rot. Bonds4

About 3-chloro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide

3-chloro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide (PubChem CID 91905239) has the molecular formula C13H18ClNO3S and a molecular weight of 303.81 g/mol. Its IUPAC name is 3-chloro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide
PubChem CID91905239
Molecular FormulaC13H18ClNO3S
Molecular Weight303.81 g/mol
Exact Mass303.07
IUPAC Name3-chloro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide
SMILESCN(CC1CCOCC1)S(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C13H18ClNO3S/c1-15(10-11-5-7-18-8-6-11)19(16,17)13-4-2-3-12(14)9-13/h2-4,9,11H,5-8,10H2,1H3
InChIKeyBHJYINJLMFXTDW-UHFFFAOYSA-N
XLogP2.39
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.81
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-Chloro-4-fluoro-N-methyl-N-[(oxan-4-YL)methyl]benzene-1-sulfonamide
CID 91905215
3-chloro-N-(2-cyanoethyl)-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 53591259
4-Fluoro-N-methyl-N-[(oxan-4-YL)methyl]benzene-1-sulfonamide
CID 63713192
2-Fluoro-N-methyl-N-[(oxan-4-YL)methyl]benzene-1-sulfonamide
CID 63713361
N-Methyl-N-[(oxan-4-YL)methyl]benzenesulfonamide
CID 64417440
3-Chloro-4-fluoro-N-[(4-methyloxan-4-YL)methyl]benzene-1-sulfonamide
CID 71686928
3-chloro-N-[2-[1-(oxan-4-yl)ethylamino]ethyl]benzenesulfonamide
CID 75383000
2,4-Difluoro-N-methyl-N-[(oxan-4-YL)methyl]benzene-1-sulfonamide
CID 91905224
3,4-Difluoro-N-methyl-N-[(oxan-4-YL)methyl]benzene-1-sulfonamide
CID 91905238
2,5-Difluoro-N-methyl-N-[(oxan-4-YL)methyl]benzene-1-sulfonamide
CID 91905249
3-Chloro-4-fluoro-N-[(oxolan-3-YL)methyl]-N-propylbenzene-1-sulfonamide
CID 91915412
3-Chloro-4-fluoro-N-methyl-N-[(oxolan-3-YL)methyl]benzene-1-sulfonamide
CID 91915496

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-chloro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide (CID 91905239) is 3-chloro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-chloro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide is CN(CC1CCOCC1)S(=O)(=O)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide?
The InChIKey is BHJYINJLMFXTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3S/c1-15(10-11-5-7-18-8-6-11)19(16,17)13-4-2-3-12(14)9-13/h2-4,9,11H,5-8,10H2,1H3.
What are the key properties of 3-chloro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide?
3-chloro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide has a molecular weight of 303.81 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 91905239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).