1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one;hydrochloride

C19H30ClN3O3S — CID 119631998

IUPAC1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one;hydrochloride
SMILESCl.NCC1CCCN1C(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C19H29N3O3S.ClH/c20-15-17-5-4-14-22(17)19(23)11-8-16-6-9-18(10-7-16)26(24,25)21-12-2-1-3-13-21;/h6-7,9-10,17H,1-5,8,11-15,20H2;1H
InChIKeyOLMLTEGJSZDCMD-UHFFFAOYSA-N
MW415.99 g/mol
LogP2.17
Rot. Bonds6

About 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one;hydrochloride

1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one;hydrochloride (PubChem CID 119631998) has the molecular formula C19H30ClN3O3S and a molecular weight of 415.99 g/mol. Its IUPAC name is 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one;hydrochloride
PubChem CID119631998
Molecular FormulaC19H30ClN3O3S
Molecular Weight415.99 g/mol
Exact Mass415.17
IUPAC Name1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one;hydrochloride
SMILESCl.NCC1CCCN1C(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C19H29N3O3S.ClH/c20-15-17-5-4-14-22(17)19(23)11-8-16-6-9-18(10-7-16)26(24,25)21-12-2-1-3-13-21;/h6-7,9-10,17H,1-5,8,11-15,20H2;1H
InChIKeyOLMLTEGJSZDCMD-UHFFFAOYSA-N
XLogP2.17
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.99
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(1-aminoethyl)piperidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one;hydrochloride
CID 119434972
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one
CID 119483885
1-(4-aminopiperidin-1-yl)-3-[4-(azepan-1-ylsulfonyl)phenyl]propan-1-one
CID 119373424
1-[2-(aminomethyl)piperidin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one
CID 119469653
1-[(3R)-3-aminopyrrolidin-1-yl]-3-[4-(azepan-1-ylsulfonyl)phenyl]propan-1-one
CID 119409846
(3S)-1-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 119173608
3-(4-piperidin-1-ylsulfonylphenyl)-1-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]propan-1-one
CID 39689571
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
CID 41250965
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
CID 17391735
1-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 119355369
ethyl 4-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyl]piperazine-1-carboxylate
CID 55345023
3-[4-(azepan-1-ylsulfonyl)phenyl]-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]propan-1-one
CID 55566908

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one;hydrochloride?
The IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one;hydrochloride (CID 119631998) is 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one;hydrochloride.
What is the SMILES notation for 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one;hydrochloride?
The canonical SMILES for 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one;hydrochloride is Cl.NCC1CCCN1C(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one;hydrochloride?
The InChIKey is OLMLTEGJSZDCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3S.ClH/c20-15-17-5-4-14-22(17)19(23)11-8-16-6-9-18(10-7-16)26(24,25)21-12-2-1-3-13-21;/h6-7,9-10,17H,1-5,8,11-15,20H2;1H.
What are the key properties of 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one;hydrochloride?
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one;hydrochloride has a molecular weight of 415.99 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one;hydrochloride is sourced from PubChem (CID 119631998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).