[3-(methylaminomethyl)pyrrolidin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone;hydrochloride

C19H30ClN3O3S — CID 119542099

IUPAC[3-(methylaminomethyl)pyrrolidin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone;hydrochloride
SMILESCNCC1CCN(C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)C1.Cl
InChIInChI=1S/C19H29N3O3S.ClH/c1-15-6-7-17(26(24,25)22-9-4-3-5-10-22)12-18(15)19(23)21-11-8-16(14-21)13-20-2;/h6-7,12,16,20H,3-5,8-11,13-14H2,1-2H3;1H
InChIKeyCZFVALWZIPFLFD-UHFFFAOYSA-N
MW415.99 g/mol
LogP2.27
Rot. Bonds5

About [3-(methylaminomethyl)pyrrolidin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone;hydrochloride

[3-(methylaminomethyl)pyrrolidin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone;hydrochloride (PubChem CID 119542099) has the molecular formula C19H30ClN3O3S and a molecular weight of 415.99 g/mol. Its IUPAC name is [3-(methylaminomethyl)pyrrolidin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[3-(methylaminomethyl)pyrrolidin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone;hydrochloride
PubChem CID119542099
Molecular FormulaC19H30ClN3O3S
Molecular Weight415.99 g/mol
Exact Mass415.17
IUPAC Name[3-(methylaminomethyl)pyrrolidin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone;hydrochloride
SMILESCNCC1CCN(C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)C1.Cl
InChIInChI=1S/C19H29N3O3S.ClH/c1-15-6-7-17(26(24,25)22-9-4-3-5-10-22)12-18(15)19(23)21-11-8-16(14-21)13-20-2;/h6-7,12,16,20H,3-5,8-11,13-14H2,1-2H3;1H
InChIKeyCZFVALWZIPFLFD-UHFFFAOYSA-N
XLogP2.27
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 ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [3-(methylaminomethyl)pyrrolidin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone;hydrochloride with MolForge

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Related Compounds

[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 9296320
[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119539383
azepan-1-yl-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 2344798
N-ethyl-4-methyl-3-[4-(methylaminomethyl)piperidine-1-carbonyl]benzenesulfonamide;hydrochloride
CID 119543123
ethyl 1-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperidine-4-carboxylate
CID 4151785
N-(2-methoxyethyl)-4-methyl-3-[3-(methylaminomethyl)piperidine-1-carbonyl]benzenesulfonamide;hydrochloride
CID 119394953
(2,4-dimethylphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119540525
N-(2-methoxyethyl)-4-methyl-3-[4-(methylaminomethyl)piperidine-1-carbonyl]benzenesulfonamide
CID 119542809
N-methyl-1-[1-(3-pyrrolidin-1-ylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119977852
[5-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-2-methylphenyl]-piperidin-1-ylmethanone
CID 8707645
[2-methyl-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 99969007
N-[2-methyl-5-[4-(methylaminomethyl)piperidin-1-yl]sulfonylphenyl]acetamide;hydrochloride
CID 119978274

Frequently Asked Questions

What is the IUPAC name of [3-(methylaminomethyl)pyrrolidin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone;hydrochloride?
The IUPAC name of [3-(methylaminomethyl)pyrrolidin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone;hydrochloride (CID 119542099) is [3-(methylaminomethyl)pyrrolidin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone;hydrochloride.
What is the SMILES notation for [3-(methylaminomethyl)pyrrolidin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone;hydrochloride?
The canonical SMILES for [3-(methylaminomethyl)pyrrolidin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone;hydrochloride is CNCC1CCN(C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)C1.Cl.
What is the InChIKey of [3-(methylaminomethyl)pyrrolidin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone;hydrochloride?
The InChIKey is CZFVALWZIPFLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3S.ClH/c1-15-6-7-17(26(24,25)22-9-4-3-5-10-22)12-18(15)19(23)21-11-8-16(14-21)13-20-2;/h6-7,12,16,20H,3-5,8-11,13-14H2,1-2H3;1H.
What are the key properties of [3-(methylaminomethyl)pyrrolidin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone;hydrochloride?
[3-(methylaminomethyl)pyrrolidin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone;hydrochloride has a molecular weight of 415.99 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methylaminomethyl)pyrrolidin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone;hydrochloride is sourced from PubChem (CID 119542099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).