[2-(aminomethyl)pyrrolidin-1-yl]-[1-(benzenesulfonyl)piperidin-3-yl]methanone;hydrochloride

C17H26ClN3O3S — CID 119632895

IUPAC[2-(aminomethyl)pyrrolidin-1-yl]-[1-(benzenesulfonyl)piperidin-3-yl]methanone;hydrochloride
SMILESCl.NCC1CCCN1C(=O)C1CCCN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C17H25N3O3S.ClH/c18-12-15-7-5-11-20(15)17(21)14-6-4-10-19(13-14)24(22,23)16-8-2-1-3-9-16;/h1-3,8-9,14-15H,4-7,10-13,18H2;1H
InChIKeyMLLUTOUHDGAQQS-UHFFFAOYSA-N
MW387.93 g/mol
LogP1.46
Rot. Bonds4

About [2-(aminomethyl)pyrrolidin-1-yl]-[1-(benzenesulfonyl)piperidin-3-yl]methanone;hydrochloride

[2-(aminomethyl)pyrrolidin-1-yl]-[1-(benzenesulfonyl)piperidin-3-yl]methanone;hydrochloride (PubChem CID 119632895) has the molecular formula C17H26ClN3O3S and a molecular weight of 387.93 g/mol. Its IUPAC name is [2-(aminomethyl)pyrrolidin-1-yl]-[1-(benzenesulfonyl)piperidin-3-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[2-(aminomethyl)pyrrolidin-1-yl]-[1-(benzenesulfonyl)piperidin-3-yl]methanone;hydrochloride
PubChem CID119632895
Molecular FormulaC17H26ClN3O3S
Molecular Weight387.93 g/mol
Exact Mass387.14
IUPAC Name[2-(aminomethyl)pyrrolidin-1-yl]-[1-(benzenesulfonyl)piperidin-3-yl]methanone;hydrochloride
SMILESCl.NCC1CCCN1C(=O)C1CCCN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C17H25N3O3S.ClH/c18-12-15-7-5-11-20(15)17(21)14-6-4-10-19(13-14)24(22,23)16-8-2-1-3-9-16;/h1-3,8-9,14-15H,4-7,10-13,18H2;1H
InChIKeyMLLUTOUHDGAQQS-UHFFFAOYSA-N
XLogP1.46
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.93
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[2-(aminomethyl)piperidine-1-carbonyl]piperidin-1-yl]-2-phenylethanone;hydrochloride
CID 119469695
1-(benzenesulfonyl)-N-propan-2-ylpiperidine-3-carboxamide
CID 51179844
1-[1-(benzenesulfonyl)piperidine-3-carbonyl]piperidine-4-carboxamide
CID 5033864
(3R)-1-(benzenesulfonyl)-N-[(2S)-4-phenylbutan-2-yl]piperidine-3-carboxamide
CID 93476471
N-[2-(aminomethyl)cyclopentyl]-1-(benzenesulfonyl)piperidine-3-carboxamide
CID 119603072
[2-(aminomethyl)pyrrolidin-1-yl]-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]methanone
CID 119631416
3-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
CID 119632537
(3R)-1-(benzenesulfonyl)-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide
CID 39878026
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one;hydrochloride
CID 119631998
2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-3-phenylpropanoic acid
CID 71710466
[1-(benzenesulfonyl)piperidin-3-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119397032
1-(benzenesulfonyl)-N-benzhydrylpiperidine-3-carboxamide
CID 46438239

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-[1-(benzenesulfonyl)piperidin-3-yl]methanone;hydrochloride?
The IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-[1-(benzenesulfonyl)piperidin-3-yl]methanone;hydrochloride (CID 119632895) is [2-(aminomethyl)pyrrolidin-1-yl]-[1-(benzenesulfonyl)piperidin-3-yl]methanone;hydrochloride.
What is the SMILES notation for [2-(aminomethyl)pyrrolidin-1-yl]-[1-(benzenesulfonyl)piperidin-3-yl]methanone;hydrochloride?
The canonical SMILES for [2-(aminomethyl)pyrrolidin-1-yl]-[1-(benzenesulfonyl)piperidin-3-yl]methanone;hydrochloride is Cl.NCC1CCCN1C(=O)C1CCCN(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of [2-(aminomethyl)pyrrolidin-1-yl]-[1-(benzenesulfonyl)piperidin-3-yl]methanone;hydrochloride?
The InChIKey is MLLUTOUHDGAQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3S.ClH/c18-12-15-7-5-11-20(15)17(21)14-6-4-10-19(13-14)24(22,23)16-8-2-1-3-9-16;/h1-3,8-9,14-15H,4-7,10-13,18H2;1H.
What are the key properties of [2-(aminomethyl)pyrrolidin-1-yl]-[1-(benzenesulfonyl)piperidin-3-yl]methanone;hydrochloride?
[2-(aminomethyl)pyrrolidin-1-yl]-[1-(benzenesulfonyl)piperidin-3-yl]methanone;hydrochloride has a molecular weight of 387.93 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)pyrrolidin-1-yl]-[1-(benzenesulfonyl)piperidin-3-yl]methanone;hydrochloride is sourced from PubChem (CID 119632895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).