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

C13H19ClN2O3S — CID 106065296

IUPAC3-chloro-4-(methylaminomethyl)-N-(oxan-3-yl)benzenesulfonamide
SMILESCNCc1ccc(S(=O)(=O)NC2CCCOC2)cc1Cl
InChIInChI=1S/C13H19ClN2O3S/c1-15-8-10-4-5-12(7-13(10)14)20(17,18)16-11-3-2-6-19-9-11/h4-5,7,11,15-16H,2-3,6,8-9H2,1H3
InChIKeyGUVCOLRGIUZRGP-UHFFFAOYSA-N
MW318.83 g/mol
LogP1.52
Rot. Bonds5

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

3-chloro-4-(methylaminomethyl)-N-(oxan-3-yl)benzenesulfonamide (PubChem CID 106065296) has the molecular formula C13H19ClN2O3S and a molecular weight of 318.83 g/mol. Its IUPAC name is 3-chloro-4-(methylaminomethyl)-N-(oxan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-(methylaminomethyl)-N-(oxan-3-yl)benzenesulfonamide
PubChem CID106065296
Molecular FormulaC13H19ClN2O3S
Molecular Weight318.83 g/mol
Exact Mass318.08
IUPAC Name3-chloro-4-(methylaminomethyl)-N-(oxan-3-yl)benzenesulfonamide
SMILESCNCc1ccc(S(=O)(=O)NC2CCCOC2)cc1Cl
InChIInChI=1S/C13H19ClN2O3S/c1-15-8-10-4-5-12(7-13(10)14)20(17,18)16-11-3-2-6-19-9-11/h4-5,7,11,15-16H,2-3,6,8-9H2,1H3
InChIKeyGUVCOLRGIUZRGP-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-(3-methylcyclobutyl)benzenesulfonamide
CID 107091648
1-methyl-5-(methylaminomethyl)-N-(oxan-3-yl)pyrrole-3-sulfonamide
CID 106065320
3-chloro-N-(2,3-dimethylcyclopentyl)-4-(methylaminomethyl)benzenesulfonamide
CID 106069106
4-(ethylaminomethyl)-N-(oxan-3-yl)benzenesulfonamide
CID 63361233
5-(methylaminomethyl)-N-(oxan-3-yl)thiophene-2-sulfonamide
CID 106065205
3-chloro-4-cyano-N-(oxolan-3-yl)benzenesulfonamide
CID 112703665
N-(oxan-3-yl)benzenesulfonamide
CID 63613851
3-chloro-4-(methylaminomethyl)-N-(4-methyloxan-4-yl)benzenesulfonamide
CID 107091667
2,3-dimethyl-5-(methylaminomethyl)-N-(oxan-3-yl)benzenesulfonamide
CID 106065308
3-N-(oxan-3-yl)benzene-1,3-disulfonamide
CID 63361521
2-chloro-5-(ethylaminomethyl)-N-(oxan-3-yl)benzenesulfonamide
CID 106065187
3-chloro-N-(4-chlorophenyl)-4-(methylaminomethyl)benzenesulfonamide
CID 106060808

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(methylaminomethyl)-N-(oxan-3-yl)benzenesulfonamide?
The IUPAC name of 3-chloro-4-(methylaminomethyl)-N-(oxan-3-yl)benzenesulfonamide (CID 106065296) is 3-chloro-4-(methylaminomethyl)-N-(oxan-3-yl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-(methylaminomethyl)-N-(oxan-3-yl)benzenesulfonamide?
The canonical SMILES for 3-chloro-4-(methylaminomethyl)-N-(oxan-3-yl)benzenesulfonamide is CNCc1ccc(S(=O)(=O)NC2CCCOC2)cc1Cl.
What is the InChIKey of 3-chloro-4-(methylaminomethyl)-N-(oxan-3-yl)benzenesulfonamide?
The InChIKey is GUVCOLRGIUZRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O3S/c1-15-8-10-4-5-12(7-13(10)14)20(17,18)16-11-3-2-6-19-9-11/h4-5,7,11,15-16H,2-3,6,8-9H2,1H3.
What are the key properties of 3-chloro-4-(methylaminomethyl)-N-(oxan-3-yl)benzenesulfonamide?
3-chloro-4-(methylaminomethyl)-N-(oxan-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-(oxan-3-yl)benzenesulfonamide is sourced from PubChem (CID 106065296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).