3-(aminomethyl)-5-chloro-2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzenesulfonamide

C13H16ClN3O3S — CID 82878357

IUPAC3-(aminomethyl)-5-chloro-2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzenesulfonamide
SMILESCc1cc(CNS(=O)(=O)c2cc(Cl)cc(CN)c2C)no1
InChIInChI=1S/C13H16ClN3O3S/c1-8-3-12(17-20-8)7-16-21(18,19)13-5-11(14)4-10(6-15)9(13)2/h3-5,16H,6-7,15H2,1-2H3
InChIKeyIYGUANXPAZQYAU-UHFFFAOYSA-N
MW329.81 g/mol
LogP1.88
Rot. Bonds5

About 3-(aminomethyl)-5-chloro-2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzenesulfonamide

3-(aminomethyl)-5-chloro-2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzenesulfonamide (PubChem CID 82878357) has the molecular formula C13H16ClN3O3S and a molecular weight of 329.81 g/mol. Its IUPAC name is 3-(aminomethyl)-5-chloro-2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-5-chloro-2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzenesulfonamide
PubChem CID82878357
Molecular FormulaC13H16ClN3O3S
Molecular Weight329.81 g/mol
Exact Mass329.06
IUPAC Name3-(aminomethyl)-5-chloro-2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzenesulfonamide
SMILESCc1cc(CNS(=O)(=O)c2cc(Cl)cc(CN)c2C)no1
InChIInChI=1S/C13H16ClN3O3S/c1-8-3-12(17-20-8)7-16-21(18,19)13-5-11(14)4-10(6-15)9(13)2/h3-5,16H,6-7,15H2,1-2H3
InChIKeyIYGUANXPAZQYAU-UHFFFAOYSA-N
XLogP1.88
TPSA98.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.81
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(aminomethyl)-5-chloro-N-[2-(dimethylamino)ethyl]-2-methylbenzenesulfonamide
CID 106032749
3-(aminomethyl)-5-chloro-N-(2-ethoxyethyl)-2-methylbenzenesulfonamide
CID 106020144
3-(aminomethyl)-5-chloro-2-methyl-N-[(3-methylcyclopentyl)methyl]benzenesulfonamide
CID 106089995
3-(aminomethyl)-N-(2-butoxyethyl)-5-chloro-2-methylbenzenesulfonamide
CID 106017638
3-(aminomethyl)-5-chloro-2-methyl-N-[(2-methyloxolan-2-yl)methyl]benzenesulfonamide
CID 82879875
3-(aminomethyl)-5-chloro-N-cyclopentyl-2-methylbenzenesulfonamide
CID 82884640
3-(aminomethyl)-5-chloro-N-cyclobutyl-2-methylbenzenesulfonamide
CID 82885175
2-methoxy-4,5-dimethyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzenesulfonamide
CID 110714475
3-(aminomethyl)-5-chloro-2-methyl-N-(2,2,3,3-tetrafluoropropyl)benzenesulfonamide
CID 106295911
methyl 3-chloro-4-[(5-methyl-1,2-oxazol-3-yl)methylsulfamoyl]benzoate
CID 51107350
3-(aminomethyl)-5-chloro-2-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide
CID 106076335
3-(aminomethyl)-5-chloro-2-methyl-N-pyridin-3-ylbenzenesulfonamide
CID 106033836

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-5-chloro-2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-5-chloro-2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzenesulfonamide (CID 82878357) is 3-(aminomethyl)-5-chloro-2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-5-chloro-2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-5-chloro-2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzenesulfonamide is Cc1cc(CNS(=O)(=O)c2cc(Cl)cc(CN)c2C)no1.
What is the InChIKey of 3-(aminomethyl)-5-chloro-2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzenesulfonamide?
The InChIKey is IYGUANXPAZQYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O3S/c1-8-3-12(17-20-8)7-16-21(18,19)13-5-11(14)4-10(6-15)9(13)2/h3-5,16H,6-7,15H2,1-2H3.
What are the key properties of 3-(aminomethyl)-5-chloro-2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzenesulfonamide?
3-(aminomethyl)-5-chloro-2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzenesulfonamide has a molecular weight of 329.81 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-5-chloro-2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 82878357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).