3-(3,4-difluorophenyl)-5-morpholin-4-ylsulfonylbenzoic acid

C17H15F2NO5S — CID 56865955

IUPAC3-(3,4-difluorophenyl)-5-morpholin-4-ylsulfonylbenzoic acid
SMILESO=C(O)c1cc(-c2ccc(F)c(F)c2)cc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C17H15F2NO5S/c18-15-2-1-11(10-16(15)19)12-7-13(17(21)22)9-14(8-12)26(23,24)20-3-5-25-6-4-20/h1-2,7-10H,3-6H2,(H,21,22)
InChIKeyPNMWIMDKXTYNKJ-UHFFFAOYSA-N
MW383.37 g/mol
LogP2.35
Rot. Bonds4

About 3-(3,4-difluorophenyl)-5-morpholin-4-ylsulfonylbenzoic acid

3-(3,4-difluorophenyl)-5-morpholin-4-ylsulfonylbenzoic acid (PubChem CID 56865955) has the molecular formula C17H15F2NO5S and a molecular weight of 383.37 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-5-morpholin-4-ylsulfonylbenzoic acid.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-5-morpholin-4-ylsulfonylbenzoic acid
PubChem CID56865955
Molecular FormulaC17H15F2NO5S
Molecular Weight383.37 g/mol
Exact Mass383.06
IUPAC Name3-(3,4-difluorophenyl)-5-morpholin-4-ylsulfonylbenzoic acid
SMILESO=C(O)c1cc(-c2ccc(F)c(F)c2)cc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C17H15F2NO5S/c18-15-2-1-11(10-16(15)19)12-7-13(17(21)22)9-14(8-12)26(23,24)20-3-5-25-6-4-20/h1-2,7-10H,3-6H2,(H,21,22)
InChIKeyPNMWIMDKXTYNKJ-UHFFFAOYSA-N
XLogP2.35
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,5-dimethoxyphenyl)-5-morpholin-4-ylsulfonylbenzoic acid
CID 56865018
3-morpholin-4-ylsulfonyl-5-pyrazolo[1,5-a]pyridin-7-ylbenzoic acid
CID 56875686
2-fluoro-5-(1,4-oxazepan-4-ylsulfonyl)benzoic acid
CID 62988361
3-fluoro-5-(4-piperidin-1-ylsulfonylphenyl)benzoic acid
CID 53229065
3-(furan-3-yl)-5-thiomorpholin-4-ylsulfonylbenzoic acid
CID 56868736
3-(4-methylimidazol-1-yl)-5-morpholin-4-ylsulfonylbenzoic acid
CID 56901617
3-(1H-indol-6-yl)-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
CID 56880235
3-(5,6-dihydro-4H-cyclopenta[c]pyrazol-2-yl)-5-morpholin-4-ylsulfonylbenzoic acid
CID 56873030
4-fluoro-3-morpholin-4-ylsulfonylbenzamide
CID 27243385
N'-(4-bromobenzoyl)-2-fluoro-5-morpholin-4-ylsulfonylbenzohydrazide
CID 24640878
N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-morpholin-4-ylsulfonylbenzamide
CID 163347502
3-chloro-5-(4-piperidin-1-ylsulfonylphenyl)benzoic acid
CID 53229074

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-5-morpholin-4-ylsulfonylbenzoic acid?
The IUPAC name of 3-(3,4-difluorophenyl)-5-morpholin-4-ylsulfonylbenzoic acid (CID 56865955) is 3-(3,4-difluorophenyl)-5-morpholin-4-ylsulfonylbenzoic acid.
What is the SMILES notation for 3-(3,4-difluorophenyl)-5-morpholin-4-ylsulfonylbenzoic acid?
The canonical SMILES for 3-(3,4-difluorophenyl)-5-morpholin-4-ylsulfonylbenzoic acid is O=C(O)c1cc(-c2ccc(F)c(F)c2)cc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of 3-(3,4-difluorophenyl)-5-morpholin-4-ylsulfonylbenzoic acid?
The InChIKey is PNMWIMDKXTYNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2NO5S/c18-15-2-1-11(10-16(15)19)12-7-13(17(21)22)9-14(8-12)26(23,24)20-3-5-25-6-4-20/h1-2,7-10H,3-6H2,(H,21,22).
What are the key properties of 3-(3,4-difluorophenyl)-5-morpholin-4-ylsulfonylbenzoic acid?
3-(3,4-difluorophenyl)-5-morpholin-4-ylsulfonylbenzoic acid has a molecular weight of 383.37 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-5-morpholin-4-ylsulfonylbenzoic acid is sourced from PubChem (CID 56865955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).