[1-methyl-4-(3-methylpiperidin-1-yl)sulfonylpyrrol-2-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride

C17H29ClN4O3S — CID 119578456

IUPAC[1-methyl-4-(3-methylpiperidin-1-yl)sulfonylpyrrol-2-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride
SMILESCC1CCCN(S(=O)(=O)c2cc(C(=O)N3CCNC(C)C3)n(C)c2)C1.Cl
InChIInChI=1S/C17H28N4O3S.ClH/c1-13-5-4-7-21(10-13)25(23,24)15-9-16(19(3)12-15)17(22)20-8-6-18-14(2)11-20;/h9,12-14,18H,4-8,10-11H2,1-3H3;1H
InChIKeyNJMRWRTTXUMHRX-UHFFFAOYSA-N
MW404.96 g/mol
LogP1.30
Rot. Bonds3

About [1-methyl-4-(3-methylpiperidin-1-yl)sulfonylpyrrol-2-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride

[1-methyl-4-(3-methylpiperidin-1-yl)sulfonylpyrrol-2-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride (PubChem CID 119578456) has the molecular formula C17H29ClN4O3S and a molecular weight of 404.96 g/mol. Its IUPAC name is [1-methyl-4-(3-methylpiperidin-1-yl)sulfonylpyrrol-2-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[1-methyl-4-(3-methylpiperidin-1-yl)sulfonylpyrrol-2-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride
PubChem CID119578456
Molecular FormulaC17H29ClN4O3S
Molecular Weight404.96 g/mol
Exact Mass404.16
IUPAC Name[1-methyl-4-(3-methylpiperidin-1-yl)sulfonylpyrrol-2-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride
SMILESCC1CCCN(S(=O)(=O)c2cc(C(=O)N3CCNC(C)C3)n(C)c2)C1.Cl
InChIInChI=1S/C17H28N4O3S.ClH/c1-13-5-4-7-21(10-13)25(23,24)15-9-16(19(3)12-15)17(22)20-8-6-18-14(2)11-20;/h9,12-14,18H,4-8,10-11H2,1-3H3;1H
InChIKeyNJMRWRTTXUMHRX-UHFFFAOYSA-N
XLogP1.30
TPSA74.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.96
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-methyl-4-(3-methylpiperidin-1-yl)sulfonylpyrrol-2-yl]-(3-methylpiperazin-1-yl)methanone
CID 119578457
1-methyl-4-(3-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxylic acid
CID 16780683
1-methyl-4-[(3S)-3-methylpiperazin-1-yl]sulfonylpyrrole-2-carboxamide
CID 104976475
1-methyl-4-(4-methylazepan-1-yl)sulfonylpyrrole-2-carboxylic acid
CID 63623741
N-(3,5-dimethylphenyl)-1-methyl-4-[(3S)-3-methylpiperidin-1-yl]sulfonylpyrrole-2-carboxamide
CID 95074371
1-methyl-4-(3-methylpiperidin-1-yl)sulfonyl-N-(2-pyrrolidin-3-ylethyl)pyrrole-2-carboxamide
CID 119535688
1-methyl-N-[2-(methylamino)propyl]-4-(3-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxamide
CID 120827627
[4-(methylaminomethyl)piperidin-1-yl]-(1-methyl-4-piperidin-1-ylsulfonylpyrrol-2-yl)methanone;hydrochloride
CID 119543393
N-(3-amino-2,2-dimethylpropyl)-N,1-dimethyl-4-(3-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxamide
CID 119654643
[2-(4-fluorophenyl)morpholin-4-yl]-(1-methyl-4-piperidin-1-ylsulfonylpyrrol-2-yl)methanone
CID 55635007
N-(2-ethylphenyl)-1-methyl-4-(3-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxamide
CID 53087291
ethyl 1-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)piperidine-4-carboxylate
CID 22518965

Frequently Asked Questions

What is the IUPAC name of [1-methyl-4-(3-methylpiperidin-1-yl)sulfonylpyrrol-2-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride?
The IUPAC name of [1-methyl-4-(3-methylpiperidin-1-yl)sulfonylpyrrol-2-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride (CID 119578456) is [1-methyl-4-(3-methylpiperidin-1-yl)sulfonylpyrrol-2-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride.
What is the SMILES notation for [1-methyl-4-(3-methylpiperidin-1-yl)sulfonylpyrrol-2-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride?
The canonical SMILES for [1-methyl-4-(3-methylpiperidin-1-yl)sulfonylpyrrol-2-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride is CC1CCCN(S(=O)(=O)c2cc(C(=O)N3CCNC(C)C3)n(C)c2)C1.Cl.
What is the InChIKey of [1-methyl-4-(3-methylpiperidin-1-yl)sulfonylpyrrol-2-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride?
The InChIKey is NJMRWRTTXUMHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O3S.ClH/c1-13-5-4-7-21(10-13)25(23,24)15-9-16(19(3)12-15)17(22)20-8-6-18-14(2)11-20;/h9,12-14,18H,4-8,10-11H2,1-3H3;1H.
What are the key properties of [1-methyl-4-(3-methylpiperidin-1-yl)sulfonylpyrrol-2-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride?
[1-methyl-4-(3-methylpiperidin-1-yl)sulfonylpyrrol-2-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride has a molecular weight of 404.96 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-4-(3-methylpiperidin-1-yl)sulfonylpyrrol-2-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 119578456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).