2-[5-[3-(2,2-difluorocyclopropyl)piperidin-1-yl]sulfonyl-2-methoxyphenyl]acetic acid

C17H21F2NO5S — CID 166301828

IUPAC2-[5-[3-(2,2-difluorocyclopropyl)piperidin-1-yl]sulfonyl-2-methoxyphenyl]acetic acid
SMILESCOc1ccc(S(=O)(=O)N2CCCC(C3CC3(F)F)C2)cc1CC(=O)O
InChIInChI=1S/C17H21F2NO5S/c1-25-15-5-4-13(7-12(15)8-16(21)22)26(23,24)20-6-2-3-11(10-20)14-9-17(14,18)19/h4-5,7,11,14H,2-3,6,8-10H2,1H3,(H,21,22)
InChIKeyFRBZJCMKJUQOCM-UHFFFAOYSA-N
MW389.42 g/mol
LogP2.38
Rot. Bonds6

About 2-[5-[3-(2,2-difluorocyclopropyl)piperidin-1-yl]sulfonyl-2-methoxyphenyl]acetic acid

2-[5-[3-(2,2-difluorocyclopropyl)piperidin-1-yl]sulfonyl-2-methoxyphenyl]acetic acid (PubChem CID 166301828) has the molecular formula C17H21F2NO5S and a molecular weight of 389.42 g/mol. Its IUPAC name is 2-[5-[3-(2,2-difluorocyclopropyl)piperidin-1-yl]sulfonyl-2-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[5-[3-(2,2-difluorocyclopropyl)piperidin-1-yl]sulfonyl-2-methoxyphenyl]acetic acid
PubChem CID166301828
Molecular FormulaC17H21F2NO5S
Molecular Weight389.42 g/mol
Exact Mass389.11
IUPAC Name2-[5-[3-(2,2-difluorocyclopropyl)piperidin-1-yl]sulfonyl-2-methoxyphenyl]acetic acid
SMILESCOc1ccc(S(=O)(=O)N2CCCC(C3CC3(F)F)C2)cc1CC(=O)O
InChIInChI=1S/C17H21F2NO5S/c1-25-15-5-4-13(7-12(15)8-16(21)22)26(23,24)20-6-2-3-11(10-20)14-9-17(14,18)19/h4-5,7,11,14H,2-3,6,8-10H2,1H3,(H,21,22)
InChIKeyFRBZJCMKJUQOCM-UHFFFAOYSA-N
XLogP2.38
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-(3-fluoro-3-methylpiperidin-1-yl)sulfonyl-2-methoxyphenyl]acetic acid
CID 146130959
(3R)-1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidine-3-carboxylic acid
CID 81127690
5-[(3S)-3-hydroxypiperidin-1-yl]sulfonyl-2-methoxybenzoic acid
CID 107216444
1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63031833
[(3R)-1-(3,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 7258408
1-(3,4-dimethoxyphenyl)sulfonyl-N-methylpiperidine-3-carboxamide
CID 6490713
1-(3-methoxy-4-methoxycarbonylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 120681723
(3R)-1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidin-3-amine
CID 93217043
2-[(3R)-1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]oxyacetic acid
CID 166263448
1-(3,4-dimethoxyphenyl)sulfonyl-N-(2-hydroxyethyl)piperidine-3-carboxamide
CID 6490717
(3S)-1-(3,4-dimethoxyphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 28550303
(3R)-1-(3-bromo-4-methoxyphenyl)sulfonyl-3-(1,3-dioxolan-2-yl)piperidine
CID 95345944

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(2,2-difluorocyclopropyl)piperidin-1-yl]sulfonyl-2-methoxyphenyl]acetic acid?
The IUPAC name of 2-[5-[3-(2,2-difluorocyclopropyl)piperidin-1-yl]sulfonyl-2-methoxyphenyl]acetic acid (CID 166301828) is 2-[5-[3-(2,2-difluorocyclopropyl)piperidin-1-yl]sulfonyl-2-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[5-[3-(2,2-difluorocyclopropyl)piperidin-1-yl]sulfonyl-2-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[5-[3-(2,2-difluorocyclopropyl)piperidin-1-yl]sulfonyl-2-methoxyphenyl]acetic acid is COc1ccc(S(=O)(=O)N2CCCC(C3CC3(F)F)C2)cc1CC(=O)O.
What is the InChIKey of 2-[5-[3-(2,2-difluorocyclopropyl)piperidin-1-yl]sulfonyl-2-methoxyphenyl]acetic acid?
The InChIKey is FRBZJCMKJUQOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2NO5S/c1-25-15-5-4-13(7-12(15)8-16(21)22)26(23,24)20-6-2-3-11(10-20)14-9-17(14,18)19/h4-5,7,11,14H,2-3,6,8-10H2,1H3,(H,21,22).
What are the key properties of 2-[5-[3-(2,2-difluorocyclopropyl)piperidin-1-yl]sulfonyl-2-methoxyphenyl]acetic acid?
2-[5-[3-(2,2-difluorocyclopropyl)piperidin-1-yl]sulfonyl-2-methoxyphenyl]acetic acid has a molecular weight of 389.42 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-(2,2-difluorocyclopropyl)piperidin-1-yl]sulfonyl-2-methoxyphenyl]acetic acid is sourced from PubChem (CID 166301828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).