4-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]sulfonylpiperazin-2-one;hydrochloride

C17H25ClN4O4S — CID 120810082

IUPAC4-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]sulfonylpiperazin-2-one;hydrochloride
SMILESCC1(CN)CCN(C(=O)c2ccc(S(=O)(=O)N3CCNC(=O)C3)cc2)C1.Cl
InChIInChI=1S/C17H24N4O4S.ClH/c1-17(11-18)6-8-20(12-17)16(23)13-2-4-14(5-3-13)26(24,25)21-9-7-19-15(22)10-21;/h2-5H,6-12,18H2,1H3,(H,19,22);1H
InChIKeyRFSDDMSZXXUDSM-UHFFFAOYSA-N
MW416.93 g/mol
LogP0.04
Rot. Bonds4

About 4-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]sulfonylpiperazin-2-one;hydrochloride

4-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]sulfonylpiperazin-2-one;hydrochloride (PubChem CID 120810082) has the molecular formula C17H25ClN4O4S and a molecular weight of 416.93 g/mol. Its IUPAC name is 4-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]sulfonylpiperazin-2-one;hydrochloride.

Molecular Properties

Compound Name4-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]sulfonylpiperazin-2-one;hydrochloride
PubChem CID120810082
Molecular FormulaC17H25ClN4O4S
Molecular Weight416.93 g/mol
Exact Mass416.13
IUPAC Name4-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]sulfonylpiperazin-2-one;hydrochloride
SMILESCC1(CN)CCN(C(=O)c2ccc(S(=O)(=O)N3CCNC(=O)C3)cc2)C1.Cl
InChIInChI=1S/C17H24N4O4S.ClH/c1-17(11-18)6-8-20(12-17)16(23)13-2-4-14(5-3-13)26(24,25)21-9-7-19-15(22)10-21;/h2-5H,6-12,18H2,1H3,(H,19,22);1H
InChIKeyRFSDDMSZXXUDSM-UHFFFAOYSA-N
XLogP0.04
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(4-amino-3,3-dimethylpiperidine-1-carbonyl)phenyl]sulfonylpiperazin-2-one;hydrochloride
CID 120820086
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride
CID 120808738
4-[4-(3-methyl-3-phenylpiperidine-1-carbonyl)phenyl]sulfonylpiperazin-2-one
CID 139000610
[4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-morpholin-4-ylmethanone;hydrochloride
CID 120777983
4-[4-(3-methylpiperazine-1-carbonyl)phenyl]sulfonylpiperazin-2-one
CID 119578328
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-fluorophenyl)methanone
CID 120804363
4-[4-(2,2,6-trimethylmorpholine-4-carbonyl)phenyl]sulfonylpiperazin-2-one
CID 48689877
4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N-tert-butylbenzenesulfonamide;hydrochloride
CID 120808644
4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N-(2-methylpropyl)benzenesulfonamide;hydrochloride
CID 120804882
4-[4-[2-(aminomethyl)piperidine-1-carbonyl]phenyl]sulfonylpiperazin-2-one;hydrochloride
CID 119467777
1-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]propan-1-one
CID 120807183
[4-(aminomethyl)-4-methylpiperidin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 107160093

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]sulfonylpiperazin-2-one;hydrochloride?
The IUPAC name of 4-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]sulfonylpiperazin-2-one;hydrochloride (CID 120810082) is 4-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]sulfonylpiperazin-2-one;hydrochloride.
What is the SMILES notation for 4-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]sulfonylpiperazin-2-one;hydrochloride?
The canonical SMILES for 4-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]sulfonylpiperazin-2-one;hydrochloride is CC1(CN)CCN(C(=O)c2ccc(S(=O)(=O)N3CCNC(=O)C3)cc2)C1.Cl.
What is the InChIKey of 4-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]sulfonylpiperazin-2-one;hydrochloride?
The InChIKey is RFSDDMSZXXUDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O4S.ClH/c1-17(11-18)6-8-20(12-17)16(23)13-2-4-14(5-3-13)26(24,25)21-9-7-19-15(22)10-21;/h2-5H,6-12,18H2,1H3,(H,19,22);1H.
What are the key properties of 4-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]sulfonylpiperazin-2-one;hydrochloride?
4-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]sulfonylpiperazin-2-one;hydrochloride has a molecular weight of 416.93 g/mol, XLogP of 0.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]sulfonylpiperazin-2-one;hydrochloride is sourced from PubChem (CID 120810082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).