methyl 4-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate;hydrochloride

C16H19Cl2N3O4S — CID 120777003

IUPACmethyl 4-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate;hydrochloride
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCNCC2c2cccc(Cl)c2)c[nH]1.Cl
InChIInChI=1S/C16H18ClN3O4S.ClH/c1-24-16(21)14-8-13(9-19-14)25(22,23)20-6-5-18-10-15(20)11-3-2-4-12(17)7-11;/h2-4,7-9,15,18-19H,5-6,10H2,1H3;1H
InChIKeyKRMMQHCIAGPHJW-UHFFFAOYSA-N
MW420.32 g/mol
LogP2.21
Rot. Bonds4

About methyl 4-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate;hydrochloride

methyl 4-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate;hydrochloride (PubChem CID 120777003) has the molecular formula C16H19Cl2N3O4S and a molecular weight of 420.32 g/mol. Its IUPAC name is methyl 4-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate;hydrochloride
PubChem CID120777003
Molecular FormulaC16H19Cl2N3O4S
Molecular Weight420.32 g/mol
Exact Mass419.05
IUPAC Namemethyl 4-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate;hydrochloride
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCNCC2c2cccc(Cl)c2)c[nH]1.Cl
InChIInChI=1S/C16H18ClN3O4S.ClH/c1-24-16(21)14-8-13(9-19-14)25(22,23)20-6-5-18-10-15(20)11-3-2-4-12(17)7-11;/h2-4,7-9,15,18-19H,5-6,10H2,1H3;1H
InChIKeyKRMMQHCIAGPHJW-UHFFFAOYSA-N
XLogP2.21
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.32
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(benzenesulfonyl)-2-(3-chlorophenyl)piperazine
CID 120776858
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CID 120776778
2-(3-chlorophenyl)-1-(2,6-dimethoxyphenyl)sulfonylpiperazine
CID 120776752
4-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-N,1-dimethylpyrrole-2-carboxamide
CID 120776924
5-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2-methylbenzamide
CID 120776834
2-(3-chlorophenyl)-1-(4-methyl-3-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 120776785
2-(3-chlorophenyl)-1-(2,3-difluorophenyl)sulfonylpiperazine;hydrochloride
CID 120777039
methyl 3-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-2-methylbenzoate;hydrochloride
CID 120764505
methyl 4-fluoro-2-[2-(3-fluorophenyl)piperazin-1-yl]sulfonylbenzoate;hydrochloride
CID 120764590
5-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione
CID 120776788
1-(3-chlorophenyl)sulfonyl-2-pyridin-3-ylpiperazine
CID 120763595
4-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-3-methylbenzonitrile;hydrochloride
CID 120776845

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate;hydrochloride?
The IUPAC name of methyl 4-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate;hydrochloride (CID 120777003) is methyl 4-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate;hydrochloride.
What is the SMILES notation for methyl 4-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate;hydrochloride?
The canonical SMILES for methyl 4-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate;hydrochloride is COC(=O)c1cc(S(=O)(=O)N2CCNCC2c2cccc(Cl)c2)c[nH]1.Cl.
What is the InChIKey of methyl 4-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate;hydrochloride?
The InChIKey is KRMMQHCIAGPHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O4S.ClH/c1-24-16(21)14-8-13(9-19-14)25(22,23)20-6-5-18-10-15(20)11-3-2-4-12(17)7-11;/h2-4,7-9,15,18-19H,5-6,10H2,1H3;1H.
What are the key properties of methyl 4-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate;hydrochloride?
methyl 4-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate;hydrochloride has a molecular weight of 420.32 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate;hydrochloride is sourced from PubChem (CID 120777003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).