methyl 1-methyl-4-(2-pyridin-3-ylpiperazin-1-yl)sulfonylpyrrole-2-carboxylate;hydrochloride

C16H21ClN4O4S — CID 120764221

IUPACmethyl 1-methyl-4-(2-pyridin-3-ylpiperazin-1-yl)sulfonylpyrrole-2-carboxylate;hydrochloride
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCNCC2c2cccnc2)cn1C.Cl
InChIInChI=1S/C16H20N4O4S.ClH/c1-19-11-13(8-14(19)16(21)24-2)25(22,23)20-7-6-18-10-15(20)12-4-3-5-17-9-12;/h3-5,8-9,11,15,18H,6-7,10H2,1-2H3;1H
InChIKeyUUJMSCCSJBKAQI-UHFFFAOYSA-N
MW400.89 g/mol
LogP0.96
Rot. Bonds4

About methyl 1-methyl-4-(2-pyridin-3-ylpiperazin-1-yl)sulfonylpyrrole-2-carboxylate;hydrochloride

methyl 1-methyl-4-(2-pyridin-3-ylpiperazin-1-yl)sulfonylpyrrole-2-carboxylate;hydrochloride (PubChem CID 120764221) has the molecular formula C16H21ClN4O4S and a molecular weight of 400.89 g/mol. Its IUPAC name is methyl 1-methyl-4-(2-pyridin-3-ylpiperazin-1-yl)sulfonylpyrrole-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 1-methyl-4-(2-pyridin-3-ylpiperazin-1-yl)sulfonylpyrrole-2-carboxylate;hydrochloride
PubChem CID120764221
Molecular FormulaC16H21ClN4O4S
Molecular Weight400.89 g/mol
Exact Mass400.10
IUPAC Namemethyl 1-methyl-4-(2-pyridin-3-ylpiperazin-1-yl)sulfonylpyrrole-2-carboxylate;hydrochloride
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCNCC2c2cccnc2)cn1C.Cl
InChIInChI=1S/C16H20N4O4S.ClH/c1-19-11-13(8-14(19)16(21)24-2)25(22,23)20-7-6-18-10-15(20)12-4-3-5-17-9-12;/h3-5,8-9,11,15,18H,6-7,10H2,1-2H3;1H
InChIKeyUUJMSCCSJBKAQI-UHFFFAOYSA-N
XLogP0.96
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-fluoro-4-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate;hydrochloride
CID 120764245
methyl 4-methoxy-3-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate;hydrochloride
CID 120763532
methyl 3,4-dimethyl-5-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate
CID 120763641
methyl 3-fluoro-4-methyl-5-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate;hydrochloride
CID 120763817
1-[4-(2-pyridin-3-ylpiperazin-1-yl)sulfonylphenyl]ethanone;hydrochloride
CID 120763835
3-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzamide;hydrochloride
CID 120763620
1-(3-methylphenyl)sulfonyl-2-pyridin-3-ylpiperazine
CID 120763950
2-pyridin-3-yl-1-(3,4,5-trifluorophenyl)sulfonylpiperazine;hydrochloride
CID 120763965
4-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide;hydrochloride
CID 120764946
1-(4-bromophenyl)sulfonyl-2-pyridin-3-ylpiperazine;hydrochloride
CID 120764391
1-(3-fluorophenyl)sulfonyl-2-pyridin-3-ylpiperazine
CID 120763589
1-(3-chloro-4-methoxyphenyl)sulfonyl-2-pyridin-3-ylpiperazine
CID 120764094

Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-4-(2-pyridin-3-ylpiperazin-1-yl)sulfonylpyrrole-2-carboxylate;hydrochloride?
The IUPAC name of methyl 1-methyl-4-(2-pyridin-3-ylpiperazin-1-yl)sulfonylpyrrole-2-carboxylate;hydrochloride (CID 120764221) is methyl 1-methyl-4-(2-pyridin-3-ylpiperazin-1-yl)sulfonylpyrrole-2-carboxylate;hydrochloride.
What is the SMILES notation for methyl 1-methyl-4-(2-pyridin-3-ylpiperazin-1-yl)sulfonylpyrrole-2-carboxylate;hydrochloride?
The canonical SMILES for methyl 1-methyl-4-(2-pyridin-3-ylpiperazin-1-yl)sulfonylpyrrole-2-carboxylate;hydrochloride is COC(=O)c1cc(S(=O)(=O)N2CCNCC2c2cccnc2)cn1C.Cl.
What is the InChIKey of methyl 1-methyl-4-(2-pyridin-3-ylpiperazin-1-yl)sulfonylpyrrole-2-carboxylate;hydrochloride?
The InChIKey is UUJMSCCSJBKAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4S.ClH/c1-19-11-13(8-14(19)16(21)24-2)25(22,23)20-7-6-18-10-15(20)12-4-3-5-17-9-12;/h3-5,8-9,11,15,18H,6-7,10H2,1-2H3;1H.
What are the key properties of methyl 1-methyl-4-(2-pyridin-3-ylpiperazin-1-yl)sulfonylpyrrole-2-carboxylate;hydrochloride?
methyl 1-methyl-4-(2-pyridin-3-ylpiperazin-1-yl)sulfonylpyrrole-2-carboxylate;hydrochloride has a molecular weight of 400.89 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-4-(2-pyridin-3-ylpiperazin-1-yl)sulfonylpyrrole-2-carboxylate;hydrochloride is sourced from PubChem (CID 120764221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).