[2-(1-aminoethyl)piperidin-1-yl]-[3-(azepan-1-ylsulfonyl)phenyl]methanone;hydrochloride

C20H32ClN3O3S — CID 119435274

IUPAC[2-(1-aminoethyl)piperidin-1-yl]-[3-(azepan-1-ylsulfonyl)phenyl]methanone;hydrochloride
SMILESCC(N)C1CCCCN1C(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1.Cl
InChIInChI=1S/C20H31N3O3S.ClH/c1-16(21)19-11-4-7-14-23(19)20(24)17-9-8-10-18(15-17)27(25,26)22-12-5-2-3-6-13-22;/h8-10,15-16,19H,2-7,11-14,21H2,1H3;1H
InChIKeySVRMEORWTYSEDJ-UHFFFAOYSA-N
MW430.01 g/mol
LogP3.02
Rot. Bonds4

About [2-(1-aminoethyl)piperidin-1-yl]-[3-(azepan-1-ylsulfonyl)phenyl]methanone;hydrochloride

[2-(1-aminoethyl)piperidin-1-yl]-[3-(azepan-1-ylsulfonyl)phenyl]methanone;hydrochloride (PubChem CID 119435274) has the molecular formula C20H32ClN3O3S and a molecular weight of 430.01 g/mol. Its IUPAC name is [2-(1-aminoethyl)piperidin-1-yl]-[3-(azepan-1-ylsulfonyl)phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name[2-(1-aminoethyl)piperidin-1-yl]-[3-(azepan-1-ylsulfonyl)phenyl]methanone;hydrochloride
PubChem CID119435274
Molecular FormulaC20H32ClN3O3S
Molecular Weight430.01 g/mol
Exact Mass429.19
IUPAC Name[2-(1-aminoethyl)piperidin-1-yl]-[3-(azepan-1-ylsulfonyl)phenyl]methanone;hydrochloride
SMILESCC(N)C1CCCCN1C(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1.Cl
InChIInChI=1S/C20H31N3O3S.ClH/c1-16(21)19-11-4-7-14-23(19)20(24)17-9-8-10-18(15-17)27(25,26)22-12-5-2-3-6-13-22;/h8-10,15-16,19H,2-7,11-14,21H2,1H3;1H
InChIKeySVRMEORWTYSEDJ-UHFFFAOYSA-N
XLogP3.02
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.01
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(1-aminoethyl)piperidin-1-yl]-[3-(azepan-1-ylsulfonyl)phenyl]methanone;hydrochloride with MolForge

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Related Compounds

3-[2-(1-aminoethyl)piperidine-1-carbonyl]-N-methyl-N-propan-2-ylbenzenesulfonamide;hydrochloride
CID 119436148
3-[2-(1-aminoethyl)piperidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide
CID 119436957
[2-(aminomethyl)piperidin-1-yl]-[3-(azepan-1-ylsulfonyl)phenyl]methanone
CID 119467046
[(2S)-2-methylpiperidin-1-yl]-(3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 8502448
3-[2-(1-aminoethyl)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide;hydrochloride
CID 119434498
[2-(1-aminoethyl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119437119
[3-(1-aminoethyl)piperidin-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone
CID 119595891
[2-(1-aminoethyl)piperidin-1-yl]-[3-(methoxymethyl)phenyl]methanone;hydrochloride
CID 119437516
1-[3-[2-(1-aminoethyl)piperidine-1-carbonyl]phenyl]-3-propan-2-ylurea;hydrochloride
CID 119435979
azocan-1-yl-(3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 8502510
[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-(4-methyl-3-methylsulfonylphenyl)methanone
CID 124569319
[(2R)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-(4-methyl-3-methylsulfonylphenyl)methanone
CID 124569318

Frequently Asked Questions

What is the IUPAC name of [2-(1-aminoethyl)piperidin-1-yl]-[3-(azepan-1-ylsulfonyl)phenyl]methanone;hydrochloride?
The IUPAC name of [2-(1-aminoethyl)piperidin-1-yl]-[3-(azepan-1-ylsulfonyl)phenyl]methanone;hydrochloride (CID 119435274) is [2-(1-aminoethyl)piperidin-1-yl]-[3-(azepan-1-ylsulfonyl)phenyl]methanone;hydrochloride.
What is the SMILES notation for [2-(1-aminoethyl)piperidin-1-yl]-[3-(azepan-1-ylsulfonyl)phenyl]methanone;hydrochloride?
The canonical SMILES for [2-(1-aminoethyl)piperidin-1-yl]-[3-(azepan-1-ylsulfonyl)phenyl]methanone;hydrochloride is CC(N)C1CCCCN1C(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1.Cl.
What is the InChIKey of [2-(1-aminoethyl)piperidin-1-yl]-[3-(azepan-1-ylsulfonyl)phenyl]methanone;hydrochloride?
The InChIKey is SVRMEORWTYSEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3S.ClH/c1-16(21)19-11-4-7-14-23(19)20(24)17-9-8-10-18(15-17)27(25,26)22-12-5-2-3-6-13-22;/h8-10,15-16,19H,2-7,11-14,21H2,1H3;1H.
What are the key properties of [2-(1-aminoethyl)piperidin-1-yl]-[3-(azepan-1-ylsulfonyl)phenyl]methanone;hydrochloride?
[2-(1-aminoethyl)piperidin-1-yl]-[3-(azepan-1-ylsulfonyl)phenyl]methanone;hydrochloride has a molecular weight of 430.01 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-aminoethyl)piperidin-1-yl]-[3-(azepan-1-ylsulfonyl)phenyl]methanone;hydrochloride is sourced from PubChem (CID 119435274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).