methyl 2-[[3-methyl-4-[(2-methylbenzoyl)amino]phenyl]sulfonylamino]-2-piperidin-4-ylacetate;hydrochloride

C23H30ClN3O5S — CID 168763736

IUPACmethyl 2-[[3-methyl-4-[(2-methylbenzoyl)amino]phenyl]sulfonylamino]-2-piperidin-4-ylacetate;hydrochloride
SMILESCOC(=O)C(NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C)c(C)c1)C1CCNCC1.Cl
InChIInChI=1S/C23H29N3O5S.ClH/c1-15-6-4-5-7-19(15)22(27)25-20-9-8-18(14-16(20)2)32(29,30)26-21(23(28)31-3)17-10-12-24-13-11-17;/h4-9,14,17,21,24,26H,10-13H2,1-3H3,(H,25,27);1H
InChIKeyOIMQSWAMBMILDL-UHFFFAOYSA-N
MW496.03 g/mol
LogP2.80
Rot. Bonds7

About methyl 2-[[3-methyl-4-[(2-methylbenzoyl)amino]phenyl]sulfonylamino]-2-piperidin-4-ylacetate;hydrochloride

methyl 2-[[3-methyl-4-[(2-methylbenzoyl)amino]phenyl]sulfonylamino]-2-piperidin-4-ylacetate;hydrochloride (PubChem CID 168763736) has the molecular formula C23H30ClN3O5S and a molecular weight of 496.03 g/mol. Its IUPAC name is methyl 2-[[3-methyl-4-[(2-methylbenzoyl)amino]phenyl]sulfonylamino]-2-piperidin-4-ylacetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[[3-methyl-4-[(2-methylbenzoyl)amino]phenyl]sulfonylamino]-2-piperidin-4-ylacetate;hydrochloride
PubChem CID168763736
Molecular FormulaC23H30ClN3O5S
Molecular Weight496.03 g/mol
Exact Mass495.16
IUPAC Namemethyl 2-[[3-methyl-4-[(2-methylbenzoyl)amino]phenyl]sulfonylamino]-2-piperidin-4-ylacetate;hydrochloride
SMILESCOC(=O)C(NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C)c(C)c1)C1CCNCC1.Cl
InChIInChI=1S/C23H29N3O5S.ClH/c1-15-6-4-5-7-19(15)22(27)25-20-9-8-18(14-16(20)2)32(29,30)26-21(23(28)31-3)17-10-12-24-13-11-17;/h4-9,14,17,21,24,26H,10-13H2,1-3H3,(H,25,27);1H
InChIKeyOIMQSWAMBMILDL-UHFFFAOYSA-N
XLogP2.80
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.03
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[3-methyl-4-[(2-methylbenzoyl)amino]phenyl]sulfonylamino]-2-piperidin-4-ylacetate;hydrochloride with MolForge

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Related Compounds

methyl 2-[[3-methyl-4-[(2-methylbenzoyl)amino]phenyl]sulfonylamino]-2-piperidin-4-ylacetate
CID 166925882
N-[2-chloro-4-[[(1R)-1-piperidin-4-ylethyl]sulfamoyl]phenyl]-2-methylbenzamide
CID 167339748
2-methyl-N-[4-[[(1R)-1-piperidin-4-ylethyl]sulfamoyl]-2-(trifluoromethyl)phenyl]benzamide;hydrochloride
CID 167339972
4-fluoro-2-methyl-N-[2-methyl-4-[[(1R)-1-piperidin-4-ylethyl]sulfamoyl]phenyl]benzamide;hydrochloride
CID 167339835
2-methyl-N-[2-methyl-4-[1-(oxan-4-yl)ethylsulfamoyl]phenyl]benzamide
CID 166925879
N-[5-methoxy-2-methyl-4-(1-piperidin-4-ylethylsulfamoyl)phenyl]-2-methylbenzamide;hydrochloride
CID 167339813
N-[4-[[(1R)-1-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl]sulfamoyl]-2-methylphenyl]-2-methylbenzamide
CID 167339725
N-[2,3-dichloro-4-(1-piperidin-4-ylethylsulfamoyl)phenyl]-2-methylbenzamide
CID 167339679
N-[5-fluoro-2-methyl-4-(1-piperidin-4-ylethylsulfamoyl)phenyl]-2-methylbenzamide
CID 167339910
tert-butyl 4-[(1R)-1-[[3-methyl-4-[(2-methylbenzoyl)amino]phenyl]sulfonylamino]ethyl]piperidine-1-carboxylate
CID 167339900
2-methyl-N-[2-methyl-4-[[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]sulfamoyl]phenyl]benzamide
CID 167339875
N-[4-[1-[1-[2-(dimethylamino)-2-oxoethyl]piperidin-4-yl]ethylsulfamoyl]-2-methylphenyl]-2-methylbenzamide
CID 167340016

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-methyl-4-[(2-methylbenzoyl)amino]phenyl]sulfonylamino]-2-piperidin-4-ylacetate;hydrochloride?
The IUPAC name of methyl 2-[[3-methyl-4-[(2-methylbenzoyl)amino]phenyl]sulfonylamino]-2-piperidin-4-ylacetate;hydrochloride (CID 168763736) is methyl 2-[[3-methyl-4-[(2-methylbenzoyl)amino]phenyl]sulfonylamino]-2-piperidin-4-ylacetate;hydrochloride.
What is the SMILES notation for methyl 2-[[3-methyl-4-[(2-methylbenzoyl)amino]phenyl]sulfonylamino]-2-piperidin-4-ylacetate;hydrochloride?
The canonical SMILES for methyl 2-[[3-methyl-4-[(2-methylbenzoyl)amino]phenyl]sulfonylamino]-2-piperidin-4-ylacetate;hydrochloride is COC(=O)C(NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C)c(C)c1)C1CCNCC1.Cl.
What is the InChIKey of methyl 2-[[3-methyl-4-[(2-methylbenzoyl)amino]phenyl]sulfonylamino]-2-piperidin-4-ylacetate;hydrochloride?
The InChIKey is OIMQSWAMBMILDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5S.ClH/c1-15-6-4-5-7-19(15)22(27)25-20-9-8-18(14-16(20)2)32(29,30)26-21(23(28)31-3)17-10-12-24-13-11-17;/h4-9,14,17,21,24,26H,10-13H2,1-3H3,(H,25,27);1H.
What are the key properties of methyl 2-[[3-methyl-4-[(2-methylbenzoyl)amino]phenyl]sulfonylamino]-2-piperidin-4-ylacetate;hydrochloride?
methyl 2-[[3-methyl-4-[(2-methylbenzoyl)amino]phenyl]sulfonylamino]-2-piperidin-4-ylacetate;hydrochloride has a molecular weight of 496.03 g/mol, XLogP of 2.80, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-methyl-4-[(2-methylbenzoyl)amino]phenyl]sulfonylamino]-2-piperidin-4-ylacetate;hydrochloride is sourced from PubChem (CID 168763736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).