ethyl (3R)-1-[4-(methylcarbamoyl)phenyl]sulfonylpiperidine-3-carboxylate

C16H22N2O5S — CID 27299704

IUPACethyl (3R)-1-[4-(methylcarbamoyl)phenyl]sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)NC)cc2)C1
InChIInChI=1S/C16H22N2O5S/c1-3-23-16(20)13-5-4-10-18(11-13)24(21,22)14-8-6-12(7-9-14)15(19)17-2/h6-9,13H,3-5,10-11H2,1-2H3,(H,17,19)/t13-/m1/s1
InChIKeyWWPUVYQPPXVLPW-CYBMUJFWSA-N
MW354.43 g/mol
LogP1.01
Rot. Bonds5

About ethyl (3R)-1-[4-(methylcarbamoyl)phenyl]sulfonylpiperidine-3-carboxylate

ethyl (3R)-1-[4-(methylcarbamoyl)phenyl]sulfonylpiperidine-3-carboxylate (PubChem CID 27299704) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is ethyl (3R)-1-[4-(methylcarbamoyl)phenyl]sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[4-(methylcarbamoyl)phenyl]sulfonylpiperidine-3-carboxylate
PubChem CID27299704
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC Nameethyl (3R)-1-[4-(methylcarbamoyl)phenyl]sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)NC)cc2)C1
InChIInChI=1S/C16H22N2O5S/c1-3-23-16(20)13-5-4-10-18(11-13)24(21,22)14-8-6-12(7-9-14)15(19)17-2/h6-9,13H,3-5,10-11H2,1-2H3,(H,17,19)/t13-/m1/s1
InChIKeyWWPUVYQPPXVLPW-CYBMUJFWSA-N
XLogP1.01
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3R)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884372
ethyl (3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884371
ethyl (3S)-1-[4-[4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]sulfonylphenyl]phenyl]sulfonylpiperidine-3-carboxylate
CID 98207041
ethyl (3R)-1-(4-sulfamoylphenyl)sulfonylpiperidine-3-carboxylate
CID 2198274
ethyl (3R)-1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate
CID 1345678
ethyl (3S)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 2205762
ethyl (3R)-1-[4-(4-methylsulfonylphenyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 170561359
ethyl (3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 1174585
N-(2-aminoethyl)-1-[4-(methylcarbamoyl)phenyl]sulfonylpiperidine-3-carboxamide;hydrochloride
CID 119971164
ethyl 1-[4-[(6-acetamido-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperidine-3-carboxylate
CID 43937098
ethyl (3S)-1-(3-methoxycarbonylphenyl)sulfonylpiperidine-3-carboxylate
CID 31701192
ethyl 1-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 1167102

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[4-(methylcarbamoyl)phenyl]sulfonylpiperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[4-(methylcarbamoyl)phenyl]sulfonylpiperidine-3-carboxylate (CID 27299704) is ethyl (3R)-1-[4-(methylcarbamoyl)phenyl]sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[4-(methylcarbamoyl)phenyl]sulfonylpiperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[4-(methylcarbamoyl)phenyl]sulfonylpiperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)NC)cc2)C1.
What is the InChIKey of ethyl (3R)-1-[4-(methylcarbamoyl)phenyl]sulfonylpiperidine-3-carboxylate?
The InChIKey is WWPUVYQPPXVLPW-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-3-23-16(20)13-5-4-10-18(11-13)24(21,22)14-8-6-12(7-9-14)15(19)17-2/h6-9,13H,3-5,10-11H2,1-2H3,(H,17,19)/t13-/m1/s1.
What are the key properties of ethyl (3R)-1-[4-(methylcarbamoyl)phenyl]sulfonylpiperidine-3-carboxylate?
ethyl (3R)-1-[4-(methylcarbamoyl)phenyl]sulfonylpiperidine-3-carboxylate has a molecular weight of 354.43 g/mol, XLogP of 1.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[4-(methylcarbamoyl)phenyl]sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 27299704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).