(3-aminopiperidin-1-yl)-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride

C18H28ClN3O3S — CID 119377173

IUPAC(3-aminopiperidin-1-yl)-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride
SMILESCC1CCN(S(=O)(=O)c2ccc(C(=O)N3CCCC(N)C3)cc2)CC1.Cl
InChIInChI=1S/C18H27N3O3S.ClH/c1-14-8-11-21(12-9-14)25(23,24)17-6-4-15(5-7-17)18(22)20-10-2-3-16(19)13-20;/h4-7,14,16H,2-3,8-13,19H2,1H3;1H
InChIKeyDTHFMKCCSPHAGU-UHFFFAOYSA-N
MW401.96 g/mol
LogP2.09
Rot. Bonds3

About (3-aminopiperidin-1-yl)-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride

(3-aminopiperidin-1-yl)-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride (PubChem CID 119377173) has the molecular formula C18H28ClN3O3S and a molecular weight of 401.96 g/mol. Its IUPAC name is (3-aminopiperidin-1-yl)-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride.

Molecular Properties

Compound Name(3-aminopiperidin-1-yl)-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride
PubChem CID119377173
Molecular FormulaC18H28ClN3O3S
Molecular Weight401.96 g/mol
Exact Mass401.15
IUPAC Name(3-aminopiperidin-1-yl)-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride
SMILESCC1CCN(S(=O)(=O)c2ccc(C(=O)N3CCCC(N)C3)cc2)CC1.Cl
InChIInChI=1S/C18H27N3O3S.ClH/c1-14-8-11-21(12-9-14)25(23,24)17-6-4-15(5-7-17)18(22)20-10-2-3-16(19)13-20;/h4-7,14,16H,2-3,8-13,19H2,1H3;1H
InChIKeyDTHFMKCCSPHAGU-UHFFFAOYSA-N
XLogP2.09
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.96
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[4-(3-methylpiperidine-1-carbonyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 109060483
4-(3-aminopiperidine-1-carbonyl)-N-propan-2-ylbenzenesulfonamide;hydrochloride
CID 119380916
[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 24542893
4-(3-aminopiperidine-1-carbonyl)-N-propan-2-ylbenzenesulfonamide
CID 119380917
[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-[(3R)-3-methylpiperidin-1-yl]methanone
CID 8764270
1-[4-[4-(4-methylpiperidine-1-carbonyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 30453081
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 7830653
4-(3-aminopiperidine-1-carbonyl)-N,N-dipropylbenzenesulfonamide;hydrochloride
CID 119377266
(3-aminopiperidin-1-yl)-(4-tert-butylphenyl)methanone;hydrochloride
CID 75526663
4-(3-aminopiperidine-1-carbonyl)-N-cyclopropylbenzenesulfonamide
CID 119379774
1-[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]piperidine-4-carbonitrile
CID 49064132
4-(3-aminopiperidine-1-carbonyl)-N-(4-methylphenyl)benzenesulfonamide
CID 119380159

Frequently Asked Questions

What is the IUPAC name of (3-aminopiperidin-1-yl)-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride?
The IUPAC name of (3-aminopiperidin-1-yl)-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride (CID 119377173) is (3-aminopiperidin-1-yl)-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride.
What is the SMILES notation for (3-aminopiperidin-1-yl)-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride?
The canonical SMILES for (3-aminopiperidin-1-yl)-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride is CC1CCN(S(=O)(=O)c2ccc(C(=O)N3CCCC(N)C3)cc2)CC1.Cl.
What is the InChIKey of (3-aminopiperidin-1-yl)-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride?
The InChIKey is DTHFMKCCSPHAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3S.ClH/c1-14-8-11-21(12-9-14)25(23,24)17-6-4-15(5-7-17)18(22)20-10-2-3-16(19)13-20;/h4-7,14,16H,2-3,8-13,19H2,1H3;1H.
What are the key properties of (3-aminopiperidin-1-yl)-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride?
(3-aminopiperidin-1-yl)-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride has a molecular weight of 401.96 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminopiperidin-1-yl)-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride is sourced from PubChem (CID 119377173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).