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

C19H21NO7S — CID 56865018

IUPAC3-(3,5-dimethoxyphenyl)-5-morpholin-4-ylsulfonylbenzoic acid
SMILESCOc1cc(OC)cc(-c2cc(C(=O)O)cc(S(=O)(=O)N3CCOCC3)c2)c1
InChIInChI=1S/C19H21NO7S/c1-25-16-8-14(9-17(12-16)26-2)13-7-15(19(21)22)11-18(10-13)28(23,24)20-3-5-27-6-4-20/h7-12H,3-6H2,1-2H3,(H,21,22)
InChIKeyBLMOZNRSPGHWAK-UHFFFAOYSA-N
MW407.44 g/mol
LogP2.09
Rot. Bonds6

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

3-(3,5-dimethoxyphenyl)-5-morpholin-4-ylsulfonylbenzoic acid (PubChem CID 56865018) has the molecular formula C19H21NO7S and a molecular weight of 407.44 g/mol. Its IUPAC name is 3-(3,5-dimethoxyphenyl)-5-morpholin-4-ylsulfonylbenzoic acid.

Molecular Properties

Compound Name3-(3,5-dimethoxyphenyl)-5-morpholin-4-ylsulfonylbenzoic acid
PubChem CID56865018
Molecular FormulaC19H21NO7S
Molecular Weight407.44 g/mol
Exact Mass407.10
IUPAC Name3-(3,5-dimethoxyphenyl)-5-morpholin-4-ylsulfonylbenzoic acid
SMILESCOc1cc(OC)cc(-c2cc(C(=O)O)cc(S(=O)(=O)N3CCOCC3)c2)c1
InChIInChI=1S/C19H21NO7S/c1-25-16-8-14(9-17(12-16)26-2)13-7-15(19(21)22)11-18(10-13)28(23,24)20-3-5-27-6-4-20/h7-12H,3-6H2,1-2H3,(H,21,22)
InChIKeyBLMOZNRSPGHWAK-UHFFFAOYSA-N
XLogP2.09
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3,4-difluorophenyl)-5-morpholin-4-ylsulfonylbenzoic acid
CID 56865955
3-methoxy-5-(4-pyrrolidin-1-ylsulfonylphenyl)benzoic acid
CID 53228977
(3-methoxy-5-morpholin-4-ylsulfonylphenyl)boronic acid
CID 127258270
4-[4-[5-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylmorpholine
CID 53075372
3-morpholin-4-ylsulfonyl-5-pyrazolo[1,5-a]pyridin-7-ylbenzoic acid
CID 56875686
3-(4-methylimidazol-1-yl)-5-morpholin-4-ylsulfonylbenzoic acid
CID 56901617
3-(6-methoxy-3-pyridinyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
CID 56877298
3-(5,6-dihydro-4H-cyclopenta[c]pyrazol-2-yl)-5-morpholin-4-ylsulfonylbenzoic acid
CID 56873030
3-(azepan-1-ylsulfonyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)benzoic acid
CID 56880851
phenyl 3-morpholin-4-ylsulfonylbenzoate
CID 2679267
methyl 3-(3-morpholin-4-ylsulfonylbenzoyl)oxybenzoate
CID 7924246
3-(furan-3-yl)-5-thiomorpholin-4-ylsulfonylbenzoic acid
CID 56868736

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethoxyphenyl)-5-morpholin-4-ylsulfonylbenzoic acid?
The IUPAC name of 3-(3,5-dimethoxyphenyl)-5-morpholin-4-ylsulfonylbenzoic acid (CID 56865018) is 3-(3,5-dimethoxyphenyl)-5-morpholin-4-ylsulfonylbenzoic acid.
What is the SMILES notation for 3-(3,5-dimethoxyphenyl)-5-morpholin-4-ylsulfonylbenzoic acid?
The canonical SMILES for 3-(3,5-dimethoxyphenyl)-5-morpholin-4-ylsulfonylbenzoic acid is COc1cc(OC)cc(-c2cc(C(=O)O)cc(S(=O)(=O)N3CCOCC3)c2)c1.
What is the InChIKey of 3-(3,5-dimethoxyphenyl)-5-morpholin-4-ylsulfonylbenzoic acid?
The InChIKey is BLMOZNRSPGHWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO7S/c1-25-16-8-14(9-17(12-16)26-2)13-7-15(19(21)22)11-18(10-13)28(23,24)20-3-5-27-6-4-20/h7-12H,3-6H2,1-2H3,(H,21,22).
What are the key properties of 3-(3,5-dimethoxyphenyl)-5-morpholin-4-ylsulfonylbenzoic acid?
3-(3,5-dimethoxyphenyl)-5-morpholin-4-ylsulfonylbenzoic acid has a molecular weight of 407.44 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethoxyphenyl)-5-morpholin-4-ylsulfonylbenzoic acid is sourced from PubChem (CID 56865018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).