[2-(methylaminomethyl)pyrrolidin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride

C19H30ClN3O3S — CID 119651900

IUPAC[2-(methylaminomethyl)pyrrolidin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride
SMILESCNCC1CCCN1C(=O)c1ccc(S(=O)(=O)N2CCCCC2C)cc1.Cl
InChIInChI=1S/C19H29N3O3S.ClH/c1-15-6-3-4-13-22(15)26(24,25)18-10-8-16(9-11-18)19(23)21-12-5-7-17(21)14-20-2;/h8-11,15,17,20H,3-7,12-14H2,1-2H3;1H
InChIKeyZNHAQCAEPSOGDI-UHFFFAOYSA-N
MW415.99 g/mol
LogP2.50
Rot. Bonds5

About [2-(methylaminomethyl)pyrrolidin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride

[2-(methylaminomethyl)pyrrolidin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride (PubChem CID 119651900) has the molecular formula C19H30ClN3O3S and a molecular weight of 415.99 g/mol. Its IUPAC name is [2-(methylaminomethyl)pyrrolidin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride.

Molecular Properties

Compound Name[2-(methylaminomethyl)pyrrolidin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride
PubChem CID119651900
Molecular FormulaC19H30ClN3O3S
Molecular Weight415.99 g/mol
Exact Mass415.17
IUPAC Name[2-(methylaminomethyl)pyrrolidin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride
SMILESCNCC1CCCN1C(=O)c1ccc(S(=O)(=O)N2CCCCC2C)cc1.Cl
InChIInChI=1S/C19H29N3O3S.ClH/c1-15-6-3-4-13-22(15)26(24,25)18-10-8-16(9-11-18)19(23)21-12-5-7-17(21)14-20-2;/h8-11,15,17,20H,3-7,12-14H2,1-2H3;1H
InChIKeyZNHAQCAEPSOGDI-UHFFFAOYSA-N
XLogP2.50
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.99
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-methylpiperidin-1-yl)-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 631597
(4-ethylsulfonylphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119651635
[4-(difluoromethylsulfonyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119650091
(4-chlorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119650883
(4-aminopiperidin-1-yl)-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride
CID 119376603
[2-(methylaminomethyl)piperidin-1-yl]-pyridin-4-ylmethanone
CID 63249644
(3S)-1-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]piperidine-3-carboxylic acid
CID 119113675
[2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]methanone
CID 119651080
methyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 787656
N-[1-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]piperidin-4-yl]propane-1-sulfonamide
CID 55655242
[3-(2-methylpiperidin-1-yl)sulfonylphenyl]-[2-(2-phenylethyl)pyrrolidin-1-yl]methanone
CID 55876771
[4-(difluoromethylsulfonylmethyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119652178

Frequently Asked Questions

What is the IUPAC name of [2-(methylaminomethyl)pyrrolidin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride?
The IUPAC name of [2-(methylaminomethyl)pyrrolidin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride (CID 119651900) is [2-(methylaminomethyl)pyrrolidin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride.
What is the SMILES notation for [2-(methylaminomethyl)pyrrolidin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride?
The canonical SMILES for [2-(methylaminomethyl)pyrrolidin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride is CNCC1CCCN1C(=O)c1ccc(S(=O)(=O)N2CCCCC2C)cc1.Cl.
What is the InChIKey of [2-(methylaminomethyl)pyrrolidin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride?
The InChIKey is ZNHAQCAEPSOGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3S.ClH/c1-15-6-3-4-13-22(15)26(24,25)18-10-8-16(9-11-18)19(23)21-12-5-7-17(21)14-20-2;/h8-11,15,17,20H,3-7,12-14H2,1-2H3;1H.
What are the key properties of [2-(methylaminomethyl)pyrrolidin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride?
[2-(methylaminomethyl)pyrrolidin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride has a molecular weight of 415.99 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylaminomethyl)pyrrolidin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride is sourced from PubChem (CID 119651900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).