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

C20H32ClN3O3S — CID 119434972

IUPAC1-[2-(1-aminoethyl)piperidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one;hydrochloride
SMILESCC(N)C1CCCCN1C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1.Cl
InChIInChI=1S/C20H31N3O3S.ClH/c1-16(21)19-6-2-3-15-23(19)20(24)12-9-17-7-10-18(11-8-17)27(25,26)22-13-4-5-14-22;/h7-8,10-11,16,19H,2-6,9,12-15,21H2,1H3;1H
InChIKeyWNNQQKZIKNGZAS-UHFFFAOYSA-N
MW430.01 g/mol
LogP2.55
Rot. Bonds6

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

1-[2-(1-aminoethyl)piperidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one;hydrochloride (PubChem CID 119434972) has the molecular formula C20H32ClN3O3S and a molecular weight of 430.01 g/mol. Its IUPAC name is 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[2-(1-aminoethyl)piperidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one;hydrochloride
PubChem CID119434972
Molecular FormulaC20H32ClN3O3S
Molecular Weight430.01 g/mol
Exact Mass429.19
IUPAC Name1-[2-(1-aminoethyl)piperidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one;hydrochloride
SMILESCC(N)C1CCCCN1C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1.Cl
InChIInChI=1S/C20H31N3O3S.ClH/c1-16(21)19-6-2-3-15-23(19)20(24)12-9-17-7-10-18(11-8-17)27(25,26)22-13-4-5-14-22;/h7-8,10-11,16,19H,2-6,9,12-15,21H2,1H3;1H
InChIKeyWNNQQKZIKNGZAS-UHFFFAOYSA-N
XLogP2.55
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.01
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one;hydrochloride
CID 119631998
1-[2-(1-aminoethyl)piperidin-1-yl]-3-[4-(difluoromethoxy)phenyl]propan-1-one;hydrochloride
CID 119436726
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-methylphenyl)butan-1-one
CID 119437112
[2-(1-aminoethyl)piperidin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone;hydrochloride
CID 119435824
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(3-bromophenyl)propan-1-one;hydrochloride
CID 119436240
1-[2-(1-aminoethyl)piperidin-1-yl]-2-[4-(difluoromethylsulfonyl)phenyl]ethanone;hydrochloride
CID 119435666
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(3-nitrophenyl)propan-1-one;hydrochloride
CID 119434799
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one;hydrochloride
CID 119437669
ethyl 4-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyl]piperazine-1-carboxylate
CID 55345023
ethyl 4-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]piperazine-1-carboxylate
CID 17458579
1-(4-aminopiperidin-1-yl)-3-[4-(azepan-1-ylsulfonyl)phenyl]propan-1-one
CID 119373424
1-[2-(1-aminoethyl)piperidin-1-yl]-4-pyrrolidin-1-ylsulfonylbutan-1-one
CID 119434466

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one;hydrochloride?
The IUPAC name of 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one;hydrochloride (CID 119434972) is 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one;hydrochloride.
What is the SMILES notation for 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one;hydrochloride?
The canonical SMILES for 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one;hydrochloride is CC(N)C1CCCCN1C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1.Cl.
What is the InChIKey of 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one;hydrochloride?
The InChIKey is WNNQQKZIKNGZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3S.ClH/c1-16(21)19-6-2-3-15-23(19)20(24)12-9-17-7-10-18(11-8-17)27(25,26)22-13-4-5-14-22;/h7-8,10-11,16,19H,2-6,9,12-15,21H2,1H3;1H.
What are the key properties of 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one;hydrochloride?
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one;hydrochloride has a molecular weight of 430.01 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one;hydrochloride is sourced from PubChem (CID 119434972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).