3-chloro-4-(methylaminomethyl)-N-(3-methyloxolan-3-yl)benzenesulfonamide

C13H19ClN2O3S — CID 107091654

IUPAC3-chloro-4-(methylaminomethyl)-N-(3-methyloxolan-3-yl)benzenesulfonamide
SMILESCNCc1ccc(S(=O)(=O)NC2(C)CCOC2)cc1Cl
InChIInChI=1S/C13H19ClN2O3S/c1-13(5-6-19-9-13)16-20(17,18)11-4-3-10(8-15-2)12(14)7-11/h3-4,7,15-16H,5-6,8-9H2,1-2H3
InChIKeyHBTFACPJSUWFFA-UHFFFAOYSA-N
MW318.83 g/mol
LogP1.52
Rot. Bonds5

About 3-chloro-4-(methylaminomethyl)-N-(3-methyloxolan-3-yl)benzenesulfonamide

3-chloro-4-(methylaminomethyl)-N-(3-methyloxolan-3-yl)benzenesulfonamide (PubChem CID 107091654) has the molecular formula C13H19ClN2O3S and a molecular weight of 318.83 g/mol. Its IUPAC name is 3-chloro-4-(methylaminomethyl)-N-(3-methyloxolan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-(methylaminomethyl)-N-(3-methyloxolan-3-yl)benzenesulfonamide
PubChem CID107091654
Molecular FormulaC13H19ClN2O3S
Molecular Weight318.83 g/mol
Exact Mass318.08
IUPAC Name3-chloro-4-(methylaminomethyl)-N-(3-methyloxolan-3-yl)benzenesulfonamide
SMILESCNCc1ccc(S(=O)(=O)NC2(C)CCOC2)cc1Cl
InChIInChI=1S/C13H19ClN2O3S/c1-13(5-6-19-9-13)16-20(17,18)11-4-3-10(8-15-2)12(14)7-11/h3-4,7,15-16H,5-6,8-9H2,1-2H3
InChIKeyHBTFACPJSUWFFA-UHFFFAOYSA-N
XLogP1.52
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-(methylaminomethyl)-N-(4-methyloxan-4-yl)benzenesulfonamide
CID 107091667
5,6-dichloro-N-(3-methyloxolan-3-yl)pyridine-3-sulfonamide
CID 115767149
3-(hydroxymethyl)-N-(3-methyloxolan-3-yl)benzenesulfonamide
CID 113482368
3-chloro-N-(2-chlorophenyl)-4-(methylaminomethyl)benzenesulfonamide
CID 106061900
3-chloro-4-(methylaminomethyl)-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
CID 106073765
3-chloro-4-(methylaminomethyl)benzenesulfonamide
CID 107091359
3-chloro-4-(methylaminomethyl)-N-(oxan-3-yl)benzenesulfonamide
CID 106065296
3-chloro-N-(4-chlorophenyl)-4-(methylaminomethyl)benzenesulfonamide
CID 106060808
3-chloro-4-(methylaminomethyl)-N-(3-methylcyclobutyl)benzenesulfonamide
CID 107091648
3-chloro-4-(methylaminomethyl)-N-pentan-2-ylbenzenesulfonamide
CID 106046479
2-chloro-4-cyano-N-(3-methyloxolan-3-yl)benzenesulfonamide
CID 75500304
2-chloro-N-(3-methyloxan-3-yl)pyridine-4-sulfonamide
CID 114113555

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(methylaminomethyl)-N-(3-methyloxolan-3-yl)benzenesulfonamide?
The IUPAC name of 3-chloro-4-(methylaminomethyl)-N-(3-methyloxolan-3-yl)benzenesulfonamide (CID 107091654) is 3-chloro-4-(methylaminomethyl)-N-(3-methyloxolan-3-yl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-(methylaminomethyl)-N-(3-methyloxolan-3-yl)benzenesulfonamide?
The canonical SMILES for 3-chloro-4-(methylaminomethyl)-N-(3-methyloxolan-3-yl)benzenesulfonamide is CNCc1ccc(S(=O)(=O)NC2(C)CCOC2)cc1Cl.
What is the InChIKey of 3-chloro-4-(methylaminomethyl)-N-(3-methyloxolan-3-yl)benzenesulfonamide?
The InChIKey is HBTFACPJSUWFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O3S/c1-13(5-6-19-9-13)16-20(17,18)11-4-3-10(8-15-2)12(14)7-11/h3-4,7,15-16H,5-6,8-9H2,1-2H3.
What are the key properties of 3-chloro-4-(methylaminomethyl)-N-(3-methyloxolan-3-yl)benzenesulfonamide?
3-chloro-4-(methylaminomethyl)-N-(3-methyloxolan-3-yl)benzenesulfonamide has a molecular weight of 318.83 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(methylaminomethyl)-N-(3-methyloxolan-3-yl)benzenesulfonamide is sourced from PubChem (CID 107091654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).