methyl 2-(4-benzamidopiperidin-1-yl)sulfonylbenzoate

C20H22N2O5S — CID 1490998

IUPACmethyl 2-(4-benzamidopiperidin-1-yl)sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCC(NC(=O)c2ccccc2)CC1
InChIInChI=1S/C20H22N2O5S/c1-27-20(24)17-9-5-6-10-18(17)28(25,26)22-13-11-16(12-14-22)21-19(23)15-7-3-2-4-8-15/h2-10,16H,11-14H2,1H3,(H,21,23)
InChIKeyFKSJBFMUNWPNHI-UHFFFAOYSA-N
MW402.47 g/mol
LogP2.06
Rot. Bonds5

About methyl 2-(4-benzamidopiperidin-1-yl)sulfonylbenzoate

methyl 2-(4-benzamidopiperidin-1-yl)sulfonylbenzoate (PubChem CID 1490998) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is methyl 2-(4-benzamidopiperidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-(4-benzamidopiperidin-1-yl)sulfonylbenzoate
PubChem CID1490998
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Namemethyl 2-(4-benzamidopiperidin-1-yl)sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCC(NC(=O)c2ccccc2)CC1
InChIInChI=1S/C20H22N2O5S/c1-27-20(24)17-9-5-6-10-18(17)28(25,26)22-13-11-16(12-14-22)21-19(23)15-7-3-2-4-8-15/h2-10,16H,11-14H2,1H3,(H,21,23)
InChIKeyFKSJBFMUNWPNHI-UHFFFAOYSA-N
XLogP2.06
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

{2-[(S)-2-Phenyl-2-(4-sulfamoyl-benzoylamino)-acetylamino]-acetylamino}-acetic acid benzyl ester
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[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
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[2-(Benzylamino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
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2-({2-[(Methylamino)carbonyl]phenyl}sulfinyl)benzyl acetate
CID 2824945
N-[2-(4-methoxyphenyl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 71456565
N-[2-(2-methoxyphenyl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 71456568
Methyl 4-[[3-(cyclohexylcarbamoylamino)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]benzoate
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4-(4-Phenylacetylamino-piperidine-1-sulfonyl)-benzoic acid
CID 1445148
2-[[4-(Diethylsulfamoyl)benzoyl]amino]ethyl 2,4-difluorobenzoate
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[2-(Benzylamino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
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[2-(Benzylamino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 2357803

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-benzamidopiperidin-1-yl)sulfonylbenzoate?
The IUPAC name of methyl 2-(4-benzamidopiperidin-1-yl)sulfonylbenzoate (CID 1490998) is methyl 2-(4-benzamidopiperidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for methyl 2-(4-benzamidopiperidin-1-yl)sulfonylbenzoate?
The canonical SMILES for methyl 2-(4-benzamidopiperidin-1-yl)sulfonylbenzoate is COC(=O)c1ccccc1S(=O)(=O)N1CCC(NC(=O)c2ccccc2)CC1.
What is the InChIKey of methyl 2-(4-benzamidopiperidin-1-yl)sulfonylbenzoate?
The InChIKey is FKSJBFMUNWPNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-27-20(24)17-9-5-6-10-18(17)28(25,26)22-13-11-16(12-14-22)21-19(23)15-7-3-2-4-8-15/h2-10,16H,11-14H2,1H3,(H,21,23).
What are the key properties of methyl 2-(4-benzamidopiperidin-1-yl)sulfonylbenzoate?
methyl 2-(4-benzamidopiperidin-1-yl)sulfonylbenzoate has a molecular weight of 402.47 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-benzamidopiperidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 1490998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).