3-(aminomethyl)-5-chloro-2-methyl-N-(oxan-3-yl)benzenesulfonamide

C13H19ClN2O3S — CID 106065388

IUPAC3-(aminomethyl)-5-chloro-2-methyl-N-(oxan-3-yl)benzenesulfonamide
SMILESCc1c(CN)cc(Cl)cc1S(=O)(=O)NC1CCCOC1
InChIInChI=1S/C13H19ClN2O3S/c1-9-10(7-15)5-11(14)6-13(9)20(17,18)16-12-3-2-4-19-8-12/h5-6,12,16H,2-4,7-8,15H2,1H3
InChIKeyMKNKKGVUTNNWCY-UHFFFAOYSA-N
MW318.83 g/mol
LogP1.56
Rot. Bonds4

About 3-(aminomethyl)-5-chloro-2-methyl-N-(oxan-3-yl)benzenesulfonamide

3-(aminomethyl)-5-chloro-2-methyl-N-(oxan-3-yl)benzenesulfonamide (PubChem CID 106065388) has the molecular formula C13H19ClN2O3S and a molecular weight of 318.83 g/mol. Its IUPAC name is 3-(aminomethyl)-5-chloro-2-methyl-N-(oxan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-5-chloro-2-methyl-N-(oxan-3-yl)benzenesulfonamide
PubChem CID106065388
Molecular FormulaC13H19ClN2O3S
Molecular Weight318.83 g/mol
Exact Mass318.08
IUPAC Name3-(aminomethyl)-5-chloro-2-methyl-N-(oxan-3-yl)benzenesulfonamide
SMILESCc1c(CN)cc(Cl)cc1S(=O)(=O)NC1CCCOC1
InChIInChI=1S/C13H19ClN2O3S/c1-9-10(7-15)5-11(14)6-13(9)20(17,18)16-12-3-2-4-19-8-12/h5-6,12,16H,2-4,7-8,15H2,1H3
InChIKeyMKNKKGVUTNNWCY-UHFFFAOYSA-N
XLogP1.56
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(aminomethyl)-5-chloro-N-cyclopentyl-2-methylbenzenesulfonamide
CID 82884640
3-(aminomethyl)-5-chloro-N-cyclobutyl-2-methylbenzenesulfonamide
CID 82885175
3-(aminomethyl)-5-chloro-2-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide
CID 106076335
5-chloro-N-cyclopentyl-3-(hydroxymethyl)-2-methylbenzenesulfonamide
CID 82891157
2,3-dimethyl-5-(methylaminomethyl)-N-(oxan-3-yl)benzenesulfonamide
CID 106065308
2-amino-4,5-dimethyl-N-(oxan-3-yl)benzenesulfonamide
CID 63360464
5-chloro-N-cyclopentyl-3-(ethylaminomethyl)-2-methylbenzenesulfonamide
CID 82879252
5-chloro-N-cyclobutyl-2-methyl-3-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 82879050
2-amino-4,6-dichloro-N-(oxan-3-yl)benzenesulfonamide
CID 63359825
5-(aminomethyl)-3-fluoro-2-methyl-N-(oxolan-3-yl)benzenesulfonamide
CID 106072353
5-chloro-N-cyclopropyl-2-methyl-3-(propylaminomethyl)benzenesulfonamide
CID 82885254
3-(aminomethyl)-2,5-dichloro-N-(3-methylcyclopentyl)benzenesulfonamide
CID 114552033

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-5-chloro-2-methyl-N-(oxan-3-yl)benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-5-chloro-2-methyl-N-(oxan-3-yl)benzenesulfonamide (CID 106065388) is 3-(aminomethyl)-5-chloro-2-methyl-N-(oxan-3-yl)benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-5-chloro-2-methyl-N-(oxan-3-yl)benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-5-chloro-2-methyl-N-(oxan-3-yl)benzenesulfonamide is Cc1c(CN)cc(Cl)cc1S(=O)(=O)NC1CCCOC1.
What is the InChIKey of 3-(aminomethyl)-5-chloro-2-methyl-N-(oxan-3-yl)benzenesulfonamide?
The InChIKey is MKNKKGVUTNNWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O3S/c1-9-10(7-15)5-11(14)6-13(9)20(17,18)16-12-3-2-4-19-8-12/h5-6,12,16H,2-4,7-8,15H2,1H3.
What are the key properties of 3-(aminomethyl)-5-chloro-2-methyl-N-(oxan-3-yl)benzenesulfonamide?
3-(aminomethyl)-5-chloro-2-methyl-N-(oxan-3-yl)benzenesulfonamide has a molecular weight of 318.83 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-5-chloro-2-methyl-N-(oxan-3-yl)benzenesulfonamide is sourced from PubChem (CID 106065388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).