3-methyl-N-[(4-methylpiperidin-4-yl)methyl]-2-oxo-1,3-benzoxazole-6-sulfonamide;hydrochloride

C15H22ClN3O4S — CID 120720114

IUPAC3-methyl-N-[(4-methylpiperidin-4-yl)methyl]-2-oxo-1,3-benzoxazole-6-sulfonamide;hydrochloride
SMILESCl.Cn1c(=O)oc2cc(S(=O)(=O)NCC3(C)CCNCC3)ccc21
InChIInChI=1S/C15H21N3O4S.ClH/c1-15(5-7-16-8-6-15)10-17-23(20,21)11-3-4-12-13(9-11)22-14(19)18(12)2;/h3-4,9,16-17H,5-8,10H2,1-2H3;1H
InChIKeyTYVVRDWTTWIMCY-UHFFFAOYSA-N
MW375.88 g/mol
LogP1.22
Rot. Bonds4

About 3-methyl-N-[(4-methylpiperidin-4-yl)methyl]-2-oxo-1,3-benzoxazole-6-sulfonamide;hydrochloride

3-methyl-N-[(4-methylpiperidin-4-yl)methyl]-2-oxo-1,3-benzoxazole-6-sulfonamide;hydrochloride (PubChem CID 120720114) has the molecular formula C15H22ClN3O4S and a molecular weight of 375.88 g/mol. Its IUPAC name is 3-methyl-N-[(4-methylpiperidin-4-yl)methyl]-2-oxo-1,3-benzoxazole-6-sulfonamide;hydrochloride.

Molecular Properties

Compound Name3-methyl-N-[(4-methylpiperidin-4-yl)methyl]-2-oxo-1,3-benzoxazole-6-sulfonamide;hydrochloride
PubChem CID120720114
Molecular FormulaC15H22ClN3O4S
Molecular Weight375.88 g/mol
Exact Mass375.10
IUPAC Name3-methyl-N-[(4-methylpiperidin-4-yl)methyl]-2-oxo-1,3-benzoxazole-6-sulfonamide;hydrochloride
SMILESCl.Cn1c(=O)oc2cc(S(=O)(=O)NCC3(C)CCNCC3)ccc21
InChIInChI=1S/C15H21N3O4S.ClH/c1-15(5-7-16-8-6-15)10-17-23(20,21)11-3-4-12-13(9-11)22-14(19)18(12)2;/h3-4,9,16-17H,5-8,10H2,1-2H3;1H
InChIKeyTYVVRDWTTWIMCY-UHFFFAOYSA-N
XLogP1.22
TPSA93.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.88
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-methyl-N-[(4-methylpiperidin-4-yl)methyl]-2-oxo-1,3-benzoxazole-6-sulfonamide;hydrochloride with MolForge

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Related Compounds

N-[(4-methylpiperidin-4-yl)methyl]-1,3-benzodioxole-5-sulfonamide;hydrochloride
CID 120720227
3-methyl-2-oxo-N-(2-piperidin-3-ylethyl)-1,3-benzoxazole-6-sulfonamide;hydrochloride
CID 119979260
N-butyl-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 20859011
3-methyl-N-(oxan-4-ylmethyl)-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 110736456
N-(2-amino-2-ethylbutyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide;hydrochloride
CID 119989748
N-(2-aminopropyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 63731478
N-(2,3-dihydroxypropyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 66176261
N-[2-(tert-butylamino)ethyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 56806975
6-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one;hydrochloride
CID 120777251
4-fluoro-3-methyl-N-[(4-methylpiperidin-4-yl)methyl]benzenesulfonamide
CID 120719852
N-(2-aminobutyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 63730962
N-(5-hydroxypentyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 107319361

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(4-methylpiperidin-4-yl)methyl]-2-oxo-1,3-benzoxazole-6-sulfonamide;hydrochloride?
The IUPAC name of 3-methyl-N-[(4-methylpiperidin-4-yl)methyl]-2-oxo-1,3-benzoxazole-6-sulfonamide;hydrochloride (CID 120720114) is 3-methyl-N-[(4-methylpiperidin-4-yl)methyl]-2-oxo-1,3-benzoxazole-6-sulfonamide;hydrochloride.
What is the SMILES notation for 3-methyl-N-[(4-methylpiperidin-4-yl)methyl]-2-oxo-1,3-benzoxazole-6-sulfonamide;hydrochloride?
The canonical SMILES for 3-methyl-N-[(4-methylpiperidin-4-yl)methyl]-2-oxo-1,3-benzoxazole-6-sulfonamide;hydrochloride is Cl.Cn1c(=O)oc2cc(S(=O)(=O)NCC3(C)CCNCC3)ccc21.
What is the InChIKey of 3-methyl-N-[(4-methylpiperidin-4-yl)methyl]-2-oxo-1,3-benzoxazole-6-sulfonamide;hydrochloride?
The InChIKey is TYVVRDWTTWIMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4S.ClH/c1-15(5-7-16-8-6-15)10-17-23(20,21)11-3-4-12-13(9-11)22-14(19)18(12)2;/h3-4,9,16-17H,5-8,10H2,1-2H3;1H.
What are the key properties of 3-methyl-N-[(4-methylpiperidin-4-yl)methyl]-2-oxo-1,3-benzoxazole-6-sulfonamide;hydrochloride?
3-methyl-N-[(4-methylpiperidin-4-yl)methyl]-2-oxo-1,3-benzoxazole-6-sulfonamide;hydrochloride has a molecular weight of 375.88 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(4-methylpiperidin-4-yl)methyl]-2-oxo-1,3-benzoxazole-6-sulfonamide;hydrochloride is sourced from PubChem (CID 120720114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).