1-[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]-4-hydroxypiperidine-4-carboxylic acid

C17H22N2O6S — CID 119251462

IUPAC1-[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]-4-hydroxypiperidine-4-carboxylic acid
SMILESO=C(C1CCCN1S(=O)(=O)c1ccccc1)N1CCC(O)(C(=O)O)CC1
InChIInChI=1S/C17H22N2O6S/c20-15(18-11-8-17(23,9-12-18)16(21)22)14-7-4-10-19(14)26(24,25)13-5-2-1-3-6-13/h1-3,5-6,14,23H,4,7-12H2,(H,21,22)
InChIKeyWQPHPZPYUKTMKC-UHFFFAOYSA-N
MW382.44 g/mol
LogP0.28
Rot. Bonds4

About 1-[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]-4-hydroxypiperidine-4-carboxylic acid

1-[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]-4-hydroxypiperidine-4-carboxylic acid (PubChem CID 119251462) has the molecular formula C17H22N2O6S and a molecular weight of 382.44 g/mol. Its IUPAC name is 1-[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]-4-hydroxypiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]-4-hydroxypiperidine-4-carboxylic acid
PubChem CID119251462
Molecular FormulaC17H22N2O6S
Molecular Weight382.44 g/mol
Exact Mass382.12
IUPAC Name1-[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]-4-hydroxypiperidine-4-carboxylic acid
SMILESO=C(C1CCCN1S(=O)(=O)c1ccccc1)N1CCC(O)(C(=O)O)CC1
InChIInChI=1S/C17H22N2O6S/c20-15(18-11-8-17(23,9-12-18)16(21)22)14-7-4-10-19(14)26(24,25)13-5-2-1-3-6-13/h1-3,5-6,14,23H,4,7-12H2,(H,21,22)
InChIKeyWQPHPZPYUKTMKC-UHFFFAOYSA-N
XLogP0.28
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(benzenesulfonyl)piperidin-2-yl]-pyrrolidin-1-ylmethanone
CID 7221204
[4-[1-(benzenesulfonyl)piperidine-2-carbonyl]piperazin-1-yl]-cyclopentylmethanone
CID 55567553
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(benzenesulfonyl)pyrrolidin-2-yl]methanone
CID 120808399
(4-aminopiperidin-1-yl)-[1-(benzenesulfonyl)piperidin-2-yl]methanone;hydrochloride
CID 119373052
[1-(benzenesulfonyl)pyrrolidin-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 42702670
[(2S)-1-(benzenesulfonyl)piperidin-2-yl]-(4-benzylpiperazin-1-yl)methanone
CID 1190427
[3-(aminomethyl)pyrrolidin-1-yl]-[1-(benzenesulfonyl)pyrrolidin-2-yl]methanone;hydrochloride
CID 119487072
1-[4-[4-[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-3-fluorophenyl]ethanone
CID 43058845
1-(benzenesulfonyl)pyrrolidine-2-carbohydrazide
CID 555761
methyl 1-(benzenesulfonyl)pyrrolidine-2-carboxylate
CID 610805
[3-(1-aminoethyl)piperidin-1-yl]-[1-(benzenesulfonyl)piperidin-2-yl]methanone
CID 119592933
[1-(benzenesulfonyl)pyrrolidin-2-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119398721

Frequently Asked Questions

What is the IUPAC name of 1-[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]-4-hydroxypiperidine-4-carboxylic acid?
The IUPAC name of 1-[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]-4-hydroxypiperidine-4-carboxylic acid (CID 119251462) is 1-[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]-4-hydroxypiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]-4-hydroxypiperidine-4-carboxylic acid?
The canonical SMILES for 1-[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]-4-hydroxypiperidine-4-carboxylic acid is O=C(C1CCCN1S(=O)(=O)c1ccccc1)N1CCC(O)(C(=O)O)CC1.
What is the InChIKey of 1-[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]-4-hydroxypiperidine-4-carboxylic acid?
The InChIKey is WQPHPZPYUKTMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O6S/c20-15(18-11-8-17(23,9-12-18)16(21)22)14-7-4-10-19(14)26(24,25)13-5-2-1-3-6-13/h1-3,5-6,14,23H,4,7-12H2,(H,21,22).
What are the key properties of 1-[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]-4-hydroxypiperidine-4-carboxylic acid?
1-[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]-4-hydroxypiperidine-4-carboxylic acid has a molecular weight of 382.44 g/mol, XLogP of 0.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]-4-hydroxypiperidine-4-carboxylic acid is sourced from PubChem (CID 119251462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).