3-(aminomethyl)-5-chloro-N-(1-methoxypentan-2-yl)-2-methylbenzenesulfonamide

C14H23ClN2O3S — CID 106068571

IUPAC3-(aminomethyl)-5-chloro-N-(1-methoxypentan-2-yl)-2-methylbenzenesulfonamide
SMILESCCCC(COC)NS(=O)(=O)c1cc(Cl)cc(CN)c1C
InChIInChI=1S/C14H23ClN2O3S/c1-4-5-13(9-20-3)17-21(18,19)14-7-12(15)6-11(8-16)10(14)2/h6-7,13,17H,4-5,8-9,16H2,1-3H3
InChIKeyHYTYINMJOKCWKB-UHFFFAOYSA-N
MW334.87 g/mol
LogP2.20
Rot. Bonds8

About 3-(aminomethyl)-5-chloro-N-(1-methoxypentan-2-yl)-2-methylbenzenesulfonamide

3-(aminomethyl)-5-chloro-N-(1-methoxypentan-2-yl)-2-methylbenzenesulfonamide (PubChem CID 106068571) has the molecular formula C14H23ClN2O3S and a molecular weight of 334.87 g/mol. Its IUPAC name is 3-(aminomethyl)-5-chloro-N-(1-methoxypentan-2-yl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-5-chloro-N-(1-methoxypentan-2-yl)-2-methylbenzenesulfonamide
PubChem CID106068571
Molecular FormulaC14H23ClN2O3S
Molecular Weight334.87 g/mol
Exact Mass334.11
IUPAC Name3-(aminomethyl)-5-chloro-N-(1-methoxypentan-2-yl)-2-methylbenzenesulfonamide
SMILESCCCC(COC)NS(=O)(=O)c1cc(Cl)cc(CN)c1C
InChIInChI=1S/C14H23ClN2O3S/c1-4-5-13(9-20-3)17-21(18,19)14-7-12(15)6-11(8-16)10(14)2/h6-7,13,17H,4-5,8-9,16H2,1-3H3
InChIKeyHYTYINMJOKCWKB-UHFFFAOYSA-N
XLogP2.20
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.87
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(aminomethyl)-N-(1-methoxypentan-2-yl)-2,4-dimethylbenzenesulfonamide
CID 106068509
3-(aminomethyl)-2,4-dichloro-N-(1-methoxypentan-2-yl)benzenesulfonamide
CID 106068484
5-(aminomethyl)-2-fluoro-N-(1-methoxypentan-2-yl)benzenesulfonamide
CID 106068482
3-amino-5-chloro-N-hexan-3-yl-2-methylbenzenesulfonamide
CID 114379488
3-(aminomethyl)-5-chloro-N-(4-ethylsulfanylbutan-2-yl)-2-methylbenzenesulfonamide
CID 106084701
3-(aminomethyl)-5-chloro-N-(2-ethoxyethyl)-2-methylbenzenesulfonamide
CID 106020144
3-(aminomethyl)-5-chloro-N-(1-ethylsulfanylpropan-2-yl)-2-methylbenzenesulfonamide
CID 106083402
5-(aminomethyl)-2-methoxy-N-(1-methoxypentan-2-yl)benzenesulfonamide
CID 106068431
3-(aminomethyl)-N-(2-butoxyethyl)-5-chloro-2-methylbenzenesulfonamide
CID 106017638
5-(aminomethyl)-2-bromo-N-(1-methoxypentan-2-yl)thiophene-3-sulfonamide
CID 106068581
3-(aminomethyl)-5-chloro-2-fluoro-N-pentan-2-ylbenzenesulfonamide
CID 106046589
3-(aminomethyl)-5-chloro-2-fluoro-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide
CID 106068781

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-5-chloro-N-(1-methoxypentan-2-yl)-2-methylbenzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-5-chloro-N-(1-methoxypentan-2-yl)-2-methylbenzenesulfonamide (CID 106068571) is 3-(aminomethyl)-5-chloro-N-(1-methoxypentan-2-yl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-5-chloro-N-(1-methoxypentan-2-yl)-2-methylbenzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-5-chloro-N-(1-methoxypentan-2-yl)-2-methylbenzenesulfonamide is CCCC(COC)NS(=O)(=O)c1cc(Cl)cc(CN)c1C.
What is the InChIKey of 3-(aminomethyl)-5-chloro-N-(1-methoxypentan-2-yl)-2-methylbenzenesulfonamide?
The InChIKey is HYTYINMJOKCWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN2O3S/c1-4-5-13(9-20-3)17-21(18,19)14-7-12(15)6-11(8-16)10(14)2/h6-7,13,17H,4-5,8-9,16H2,1-3H3.
What are the key properties of 3-(aminomethyl)-5-chloro-N-(1-methoxypentan-2-yl)-2-methylbenzenesulfonamide?
3-(aminomethyl)-5-chloro-N-(1-methoxypentan-2-yl)-2-methylbenzenesulfonamide has a molecular weight of 334.87 g/mol, XLogP of 2.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-5-chloro-N-(1-methoxypentan-2-yl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 106068571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).