1-benzylsulfonylpiperidine-3-carboxylic acid

C13H17NO4S — CID 16773365

IUPAC1-benzylsulfonylpiperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(S(=O)(=O)Cc2ccccc2)C1
InChIInChI=1S/C13H17NO4S/c15-13(16)12-7-4-8-14(9-12)19(17,18)10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,15,16)
InChIKeyMOYULDUQFKHJBM-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.31
Rot. Bonds4

About 1-benzylsulfonylpiperidine-3-carboxylic acid

1-benzylsulfonylpiperidine-3-carboxylic acid (PubChem CID 16773365) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 1-benzylsulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-benzylsulfonylpiperidine-3-carboxylic acid
PubChem CID16773365
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name1-benzylsulfonylpiperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(S(=O)(=O)Cc2ccccc2)C1
InChIInChI=1S/C13H17NO4S/c15-13(16)12-7-4-8-14(9-12)19(17,18)10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,15,16)
InChIKeyMOYULDUQFKHJBM-UHFFFAOYSA-N
XLogP1.31
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-benzylsulfonyl-N'-(cyclopropanecarbonyl)piperidine-3-carbohydrazide
CID 1444999
(1-benzylsulfonylpiperidin-3-yl)-(4-fluorophenyl)methanone
CID 110394840
(3S)-1-benzylsulfonylpiperidin-3-ol
CID 92966032
1-benzylsulfonyl-N-(2-bromophenyl)piperidine-3-carboxamide
CID 50808819
(1-benzylsulfonylpiperidin-3-yl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119489941
4-[(1-benzylsulfonylpiperidine-3-carbonyl)amino]butanoic acid
CID 119171136
1-benzylsulfonyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]piperidine-3-carboxamide
CID 120948133
[1-[(4-chlorophenyl)methylsulfonyl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 50810986
[4-(1-aminoethyl)piperidin-1-yl]-(1-benzylsulfonylpiperidin-3-yl)methanone
CID 119518359
1-benzylsulfonyl-N-[2-(ethylamino)ethyl]piperidine-3-carboxamide
CID 119506455
2-[(1-benzylsulfonylpiperidine-3-carbonyl)-propylamino]acetic acid
CID 119205672
(3S)-3-[[(3S)-1-benzylsulfonylpiperidine-3-carbonyl]amino]-3-phenylpropanoic acid
CID 97211301

Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonylpiperidine-3-carboxylic acid?
The IUPAC name of 1-benzylsulfonylpiperidine-3-carboxylic acid (CID 16773365) is 1-benzylsulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-benzylsulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-benzylsulfonylpiperidine-3-carboxylic acid is O=C(O)C1CCCN(S(=O)(=O)Cc2ccccc2)C1.
What is the InChIKey of 1-benzylsulfonylpiperidine-3-carboxylic acid?
The InChIKey is MOYULDUQFKHJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c15-13(16)12-7-4-8-14(9-12)19(17,18)10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,15,16).
What are the key properties of 1-benzylsulfonylpiperidine-3-carboxylic acid?
1-benzylsulfonylpiperidine-3-carboxylic acid has a molecular weight of 283.35 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 16773365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).