[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-piperidin-1-ylsulfonylphenyl)methanone;hydrochloride

C18H28ClN3O3S — CID 120805940

IUPAC[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-piperidin-1-ylsulfonylphenyl)methanone;hydrochloride
SMILESCC1(CN)CCN(C(=O)c2ccccc2S(=O)(=O)N2CCCCC2)C1.Cl
InChIInChI=1S/C18H27N3O3S.ClH/c1-18(13-19)9-12-20(14-18)17(22)15-7-3-4-8-16(15)25(23,24)21-10-5-2-6-11-21;/h3-4,7-8H,2,5-6,9-14,19H2,1H3;1H
InChIKeyKJWDISSTIVOZCU-UHFFFAOYSA-N
MW401.96 g/mol
LogP2.09
Rot. Bonds4

About [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-piperidin-1-ylsulfonylphenyl)methanone;hydrochloride

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-piperidin-1-ylsulfonylphenyl)methanone;hydrochloride (PubChem CID 120805940) has the molecular formula C18H28ClN3O3S and a molecular weight of 401.96 g/mol. Its IUPAC name is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-piperidin-1-ylsulfonylphenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-piperidin-1-ylsulfonylphenyl)methanone;hydrochloride
PubChem CID120805940
Molecular FormulaC18H28ClN3O3S
Molecular Weight401.96 g/mol
Exact Mass401.15
IUPAC Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-piperidin-1-ylsulfonylphenyl)methanone;hydrochloride
SMILESCC1(CN)CCN(C(=O)c2ccccc2S(=O)(=O)N2CCCCC2)C1.Cl
InChIInChI=1S/C18H27N3O3S.ClH/c1-18(13-19)9-12-20(14-18)17(22)15-7-3-4-8-16(15)25(23,24)21-10-5-2-6-11-21;/h3-4,7-8H,2,5-6,9-14,19H2,1H3;1H
InChIKeyKJWDISSTIVOZCU-UHFFFAOYSA-N
XLogP2.09
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.96
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2,3-dichlorophenyl)methanone;hydrochloride
CID 120806072
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-nitrophenyl)methanone;hydrochloride
CID 120804354
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(N-methylanilino)phenyl]methanone;hydrochloride
CID 120810010
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2,3-difluorophenyl)methanone
CID 120805675
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-propan-2-yloxyphenyl)methanone
CID 120804729
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-methyl-1H-pyrrol-3-yl)methanone;hydrochloride
CID 120806462
[3-methyl-1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777223
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-methyl-6-phenyl-3-pyridinyl)methanone;dihydrochloride
CID 120808906
tert-butyl 4-(2-piperidin-1-ylsulfonylbenzoyl)piperazine-1-carboxylate
CID 55527282
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-bromo-2-chlorophenyl)methanone;hydrochloride
CID 120808782
[3-methyl-1-(2-methylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 120777820
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-bromo-2-hydroxyphenyl)methanone;hydrochloride
CID 120806998

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-piperidin-1-ylsulfonylphenyl)methanone;hydrochloride?
The IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-piperidin-1-ylsulfonylphenyl)methanone;hydrochloride (CID 120805940) is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-piperidin-1-ylsulfonylphenyl)methanone;hydrochloride.
What is the SMILES notation for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-piperidin-1-ylsulfonylphenyl)methanone;hydrochloride?
The canonical SMILES for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-piperidin-1-ylsulfonylphenyl)methanone;hydrochloride is CC1(CN)CCN(C(=O)c2ccccc2S(=O)(=O)N2CCCCC2)C1.Cl.
What is the InChIKey of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-piperidin-1-ylsulfonylphenyl)methanone;hydrochloride?
The InChIKey is KJWDISSTIVOZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3S.ClH/c1-18(13-19)9-12-20(14-18)17(22)15-7-3-4-8-16(15)25(23,24)21-10-5-2-6-11-21;/h3-4,7-8H,2,5-6,9-14,19H2,1H3;1H.
What are the key properties of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-piperidin-1-ylsulfonylphenyl)methanone;hydrochloride?
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-piperidin-1-ylsulfonylphenyl)methanone;hydrochloride has a molecular weight of 401.96 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-piperidin-1-ylsulfonylphenyl)methanone;hydrochloride is sourced from PubChem (CID 120805940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).