[3-(1-aminoethyl)piperidin-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone

C19H29N3O3S — CID 119595891

IUPAC[3-(1-aminoethyl)piperidin-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone
SMILESCC(N)C1CCCN(C(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)C1
InChIInChI=1S/C19H29N3O3S/c1-15(20)17-8-6-10-21(14-17)19(23)16-7-5-9-18(13-16)26(24,25)22-11-3-2-4-12-22/h5,7,9,13,15,17H,2-4,6,8,10-12,14,20H2,1H3
InChIKeyKOOBOUVAPVACCB-UHFFFAOYSA-N
MW379.53 g/mol
LogP2.06
Rot. Bonds4

About [3-(1-aminoethyl)piperidin-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone

[3-(1-aminoethyl)piperidin-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone (PubChem CID 119595891) has the molecular formula C19H29N3O3S and a molecular weight of 379.53 g/mol. Its IUPAC name is [3-(1-aminoethyl)piperidin-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[3-(1-aminoethyl)piperidin-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone
PubChem CID119595891
Molecular FormulaC19H29N3O3S
Molecular Weight379.53 g/mol
Exact Mass379.19
IUPAC Name[3-(1-aminoethyl)piperidin-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone
SMILESCC(N)C1CCCN(C(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)C1
InChIInChI=1S/C19H29N3O3S/c1-15(20)17-8-6-10-21(14-17)19(23)16-7-5-9-18(13-16)26(24,25)22-11-3-2-4-12-22/h5,7,9,13,15,17H,2-4,6,8,10-12,14,20H2,1H3
InChIKeyKOOBOUVAPVACCB-UHFFFAOYSA-N
XLogP2.06
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-[3-(azepan-1-ylsulfonyl)benzoyl]piperidine-3-carboxamide
CID 9395607
azocan-1-yl-(3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 8502510
3-[3-(1-aminoethyl)piperidine-1-carbonyl]benzamide;hydrochloride
CID 119595557
[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[3-(benzenesulfonylmethyl)phenyl]methanone
CID 124690886
[3-(1-aminoethyl)piperidin-1-yl]-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 119594892
[3-(azetidin-1-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 142545287
[2-(1-aminoethyl)piperidin-1-yl]-[3-(azepan-1-ylsulfonyl)phenyl]methanone;hydrochloride
CID 119435274
[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[3-(methoxymethyl)phenyl]methanone
CID 124686638
1-[4-[3-(3-methylpiperidine-1-carbonyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 18280417
[3-(azepan-1-ylsulfonyl)phenyl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
CID 24627712
3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-piperidin-1-ylsulfonylphenyl)methanone
CID 119638414
[(3S)-3-methylpiperidin-1-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone
CID 8764281

Frequently Asked Questions

What is the IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone?
The IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone (CID 119595891) is [3-(1-aminoethyl)piperidin-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone.
What is the SMILES notation for [3-(1-aminoethyl)piperidin-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone?
The canonical SMILES for [3-(1-aminoethyl)piperidin-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone is CC(N)C1CCCN(C(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)C1.
What is the InChIKey of [3-(1-aminoethyl)piperidin-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone?
The InChIKey is KOOBOUVAPVACCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3S/c1-15(20)17-8-6-10-21(14-17)19(23)16-7-5-9-18(13-16)26(24,25)22-11-3-2-4-12-22/h5,7,9,13,15,17H,2-4,6,8,10-12,14,20H2,1H3.
What are the key properties of [3-(1-aminoethyl)piperidin-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone?
[3-(1-aminoethyl)piperidin-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone has a molecular weight of 379.53 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-aminoethyl)piperidin-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone is sourced from PubChem (CID 119595891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).