5-[(5,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-ethylbenzoic acid

C18H17F2NO4S — CID 75469618

IUPAC5-[(5,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-ethylbenzoic acid
SMILESCCc1ccc(S(=O)(=O)N2CCCc3c(F)ccc(F)c32)cc1C(=O)O
InChIInChI=1S/C18H17F2NO4S/c1-2-11-5-6-12(10-14(11)18(22)23)26(24,25)21-9-3-4-13-15(19)7-8-16(20)17(13)21/h5-8,10H,2-4,9H2,1H3,(H,22,23)
InChIKeyUWULUVFWIUIRDM-UHFFFAOYSA-N
MW381.40 g/mol
LogP3.37
Rot. Bonds4

About 5-[(5,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-ethylbenzoic acid

5-[(5,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-ethylbenzoic acid (PubChem CID 75469618) has the molecular formula C18H17F2NO4S and a molecular weight of 381.40 g/mol. Its IUPAC name is 5-[(5,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-ethylbenzoic acid.

Molecular Properties

Compound Name5-[(5,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-ethylbenzoic acid
PubChem CID75469618
Molecular FormulaC18H17F2NO4S
Molecular Weight381.40 g/mol
Exact Mass381.08
IUPAC Name5-[(5,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-ethylbenzoic acid
SMILESCCc1ccc(S(=O)(=O)N2CCCc3c(F)ccc(F)c32)cc1C(=O)O
InChIInChI=1S/C18H17F2NO4S/c1-2-11-5-6-12(10-14(11)18(22)23)26(24,25)21-9-3-4-13-15(19)7-8-16(20)17(13)21/h5-8,10H,2-4,9H2,1H3,(H,22,23)
InChIKeyUWULUVFWIUIRDM-UHFFFAOYSA-N
XLogP3.37
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-methoxybenzoic acid
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CID 56797641
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5-chlorosulfonyl-2-ethylbenzoic acid
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2-ethyl-5-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
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5-(2,6-dimethylmorpholin-4-yl)sulfonyl-2-fluorobenzoic acid
CID 43078608
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Frequently Asked Questions

What is the IUPAC name of 5-[(5,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-ethylbenzoic acid?
The IUPAC name of 5-[(5,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-ethylbenzoic acid (CID 75469618) is 5-[(5,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-ethylbenzoic acid.
What is the SMILES notation for 5-[(5,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-ethylbenzoic acid?
The canonical SMILES for 5-[(5,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-ethylbenzoic acid is CCc1ccc(S(=O)(=O)N2CCCc3c(F)ccc(F)c32)cc1C(=O)O.
What is the InChIKey of 5-[(5,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-ethylbenzoic acid?
The InChIKey is UWULUVFWIUIRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2NO4S/c1-2-11-5-6-12(10-14(11)18(22)23)26(24,25)21-9-3-4-13-15(19)7-8-16(20)17(13)21/h5-8,10H,2-4,9H2,1H3,(H,22,23).
What are the key properties of 5-[(5,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-ethylbenzoic acid?
5-[(5,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-ethylbenzoic acid has a molecular weight of 381.40 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-ethylbenzoic acid is sourced from PubChem (CID 75469618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).