6-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one;hydrochloride

C14H20ClN3O4S — CID 120777251

IUPAC6-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one;hydrochloride
SMILESCl.Cn1c(=O)oc2cc(S(=O)(=O)N3CCC(C)(CN)C3)ccc21
InChIInChI=1S/C14H19N3O4S.ClH/c1-14(8-15)5-6-17(9-14)22(19,20)10-3-4-11-12(7-10)21-13(18)16(11)2;/h3-4,7H,5-6,8-9,15H2,1-2H3;1H
InChIKeyFWFJJSHDQHGXCN-UHFFFAOYSA-N
MW361.85 g/mol
LogP0.91
Rot. Bonds3

About 6-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one;hydrochloride

6-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one;hydrochloride (PubChem CID 120777251) has the molecular formula C14H20ClN3O4S and a molecular weight of 361.85 g/mol. Its IUPAC name is 6-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one;hydrochloride.

Molecular Properties

Compound Name6-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one;hydrochloride
PubChem CID120777251
Molecular FormulaC14H20ClN3O4S
Molecular Weight361.85 g/mol
Exact Mass361.09
IUPAC Name6-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one;hydrochloride
SMILESCl.Cn1c(=O)oc2cc(S(=O)(=O)N3CCC(C)(CN)C3)ccc21
InChIInChI=1S/C14H19N3O4S.ClH/c1-14(8-15)5-6-17(9-14)22(19,20)10-3-4-11-12(7-10)21-13(18)16(11)2;/h3-4,7H,5-6,8-9,15H2,1-2H3;1H
InChIKeyFWFJJSHDQHGXCN-UHFFFAOYSA-N
XLogP0.91
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-methylisoindole-1,3-dione;hydrochloride
CID 120777695
[3-methyl-1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777223
[1-(3,4-difluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine
CID 120777526
[1-(3-fluoro-4-methylphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777837
[1-(benzenesulfonyl)-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777513
6-(4-aminopiperidin-1-yl)sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 43556311
[1-(4-bromo-3-chlorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120778219
[1-(4-bromo-3-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777755
[3-methyl-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 120777216
[3-methyl-1-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120778301
[1-(4-bromo-3-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine
CID 120777756
6-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 79411361

Frequently Asked Questions

What is the IUPAC name of 6-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one;hydrochloride?
The IUPAC name of 6-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one;hydrochloride (CID 120777251) is 6-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one;hydrochloride.
What is the SMILES notation for 6-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one;hydrochloride?
The canonical SMILES for 6-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one;hydrochloride is Cl.Cn1c(=O)oc2cc(S(=O)(=O)N3CCC(C)(CN)C3)ccc21.
What is the InChIKey of 6-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one;hydrochloride?
The InChIKey is FWFJJSHDQHGXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4S.ClH/c1-14(8-15)5-6-17(9-14)22(19,20)10-3-4-11-12(7-10)21-13(18)16(11)2;/h3-4,7H,5-6,8-9,15H2,1-2H3;1H.
What are the key properties of 6-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one;hydrochloride?
6-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one;hydrochloride has a molecular weight of 361.85 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one;hydrochloride is sourced from PubChem (CID 120777251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).