methyl 2-methyl-4-[2-[4-(methylsulfamoyl)phenyl]acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate;hydrochloride

C21H33ClN4O5S — CID 10117192

IUPACmethyl 2-methyl-4-[2-[4-(methylsulfamoyl)phenyl]acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate;hydrochloride
SMILESCNS(=O)(=O)c1ccc(CC(=O)N2CCN(C(=O)OC)C(C)C2CN2CCCC2)cc1.Cl
InChIInChI=1S/C21H32N4O5S.ClH/c1-16-19(15-23-10-4-5-11-23)25(13-12-24(16)21(27)30-3)20(26)14-17-6-8-18(9-7-17)31(28,29)22-2;/h6-9,16,19,22H,4-5,10-15H2,1-3H3;1H
InChIKeySOBPMNHINVDYJY-UHFFFAOYSA-N
MW489.04 g/mol
LogP1.32
Rot. Bonds6

About methyl 2-methyl-4-[2-[4-(methylsulfamoyl)phenyl]acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate;hydrochloride

methyl 2-methyl-4-[2-[4-(methylsulfamoyl)phenyl]acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate;hydrochloride (PubChem CID 10117192) has the molecular formula C21H33ClN4O5S and a molecular weight of 489.04 g/mol. Its IUPAC name is methyl 2-methyl-4-[2-[4-(methylsulfamoyl)phenyl]acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-methyl-4-[2-[4-(methylsulfamoyl)phenyl]acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate;hydrochloride
PubChem CID10117192
Molecular FormulaC21H33ClN4O5S
Molecular Weight489.04 g/mol
Exact Mass488.19
IUPAC Namemethyl 2-methyl-4-[2-[4-(methylsulfamoyl)phenyl]acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate;hydrochloride
SMILESCNS(=O)(=O)c1ccc(CC(=O)N2CCN(C(=O)OC)C(C)C2CN2CCCC2)cc1.Cl
InChIInChI=1S/C21H32N4O5S.ClH/c1-16-19(15-23-10-4-5-11-23)25(13-12-24(16)21(27)30-3)20(26)14-17-6-8-18(9-7-17)31(28,29)22-2;/h6-9,16,19,22H,4-5,10-15H2,1-3H3;1H
InChIKeySOBPMNHINVDYJY-UHFFFAOYSA-N
XLogP1.32
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.04
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-(4-chlorophenyl)acetyl]-2-methyl-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylic acid
CID 70361986
3-amino-4-[[4-[2-(3,4-dichlorophenyl)acetyl]-1-methoxycarbonyl-3-(pyrrolidin-1-ylmethyl)piperazin-2-yl]methoxy]-4-oxobutanoic acid
CID 21336843
2-[2-(4-methoxyphenyl)acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644288
4-[3-[4-(cyclopropylmethyl)piperazin-1-yl]-3-oxopropyl]-N-methylbenzenesulfonamide
CID 55901390
2-(4-methoxyphenyl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 51095038
2-[4-(methylsulfamoyl)phenyl]acetamide
CID 118211828
N-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 55879122
methyl (3R)-4-[2-[2-[bis(methylsulfonyl)amino]phenyl]acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate;hydrochloride
CID 70166921
N-[[(3R)-1-[[4-(methylsulfamoyl)phenyl]methyl]piperidin-3-yl]methyl]acetamide
CID 95219246
2-[2-(4-fluorophenyl)acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644286
4-[3-(1,4-diazepan-1-yl)-3-oxopropyl]-N-methylbenzenesulfonamide;hydrochloride
CID 119417766
2-(3,4-dichlorophenyl)-1-[(2R,3R)-3-hydroxy-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride
CID 67916658

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-[2-[4-(methylsulfamoyl)phenyl]acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate;hydrochloride?
The IUPAC name of methyl 2-methyl-4-[2-[4-(methylsulfamoyl)phenyl]acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate;hydrochloride (CID 10117192) is methyl 2-methyl-4-[2-[4-(methylsulfamoyl)phenyl]acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate;hydrochloride.
What is the SMILES notation for methyl 2-methyl-4-[2-[4-(methylsulfamoyl)phenyl]acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate;hydrochloride?
The canonical SMILES for methyl 2-methyl-4-[2-[4-(methylsulfamoyl)phenyl]acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate;hydrochloride is CNS(=O)(=O)c1ccc(CC(=O)N2CCN(C(=O)OC)C(C)C2CN2CCCC2)cc1.Cl.
What is the InChIKey of methyl 2-methyl-4-[2-[4-(methylsulfamoyl)phenyl]acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate;hydrochloride?
The InChIKey is SOBPMNHINVDYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O5S.ClH/c1-16-19(15-23-10-4-5-11-23)25(13-12-24(16)21(27)30-3)20(26)14-17-6-8-18(9-7-17)31(28,29)22-2;/h6-9,16,19,22H,4-5,10-15H2,1-3H3;1H.
What are the key properties of methyl 2-methyl-4-[2-[4-(methylsulfamoyl)phenyl]acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate;hydrochloride?
methyl 2-methyl-4-[2-[4-(methylsulfamoyl)phenyl]acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate;hydrochloride has a molecular weight of 489.04 g/mol, XLogP of 1.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-[2-[4-(methylsulfamoyl)phenyl]acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate;hydrochloride is sourced from PubChem (CID 10117192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).