3-(4-methylimidazol-1-yl)-5-morpholin-4-ylsulfonylbenzoic acid

C15H17N3O5S — CID 56901617

IUPAC3-(4-methylimidazol-1-yl)-5-morpholin-4-ylsulfonylbenzoic acid
SMILESCc1cn(-c2cc(C(=O)O)cc(S(=O)(=O)N3CCOCC3)c2)cn1
InChIInChI=1S/C15H17N3O5S/c1-11-9-17(10-16-11)13-6-12(15(19)20)7-14(8-13)24(21,22)18-2-4-23-5-3-18/h6-10H,2-5H2,1H3,(H,19,20)
InChIKeyCJYRUMODLSSHKY-UHFFFAOYSA-N
MW351.38 g/mol
LogP0.90
Rot. Bonds4

About 3-(4-methylimidazol-1-yl)-5-morpholin-4-ylsulfonylbenzoic acid

3-(4-methylimidazol-1-yl)-5-morpholin-4-ylsulfonylbenzoic acid (PubChem CID 56901617) has the molecular formula C15H17N3O5S and a molecular weight of 351.38 g/mol. Its IUPAC name is 3-(4-methylimidazol-1-yl)-5-morpholin-4-ylsulfonylbenzoic acid.

Molecular Properties

Compound Name3-(4-methylimidazol-1-yl)-5-morpholin-4-ylsulfonylbenzoic acid
PubChem CID56901617
Molecular FormulaC15H17N3O5S
Molecular Weight351.38 g/mol
Exact Mass351.09
IUPAC Name3-(4-methylimidazol-1-yl)-5-morpholin-4-ylsulfonylbenzoic acid
SMILESCc1cn(-c2cc(C(=O)O)cc(S(=O)(=O)N3CCOCC3)c2)cn1
InChIInChI=1S/C15H17N3O5S/c1-11-9-17(10-16-11)13-6-12(15(19)20)7-14(8-13)24(21,22)18-2-4-23-5-3-18/h6-10H,2-5H2,1H3,(H,19,20)
InChIKeyCJYRUMODLSSHKY-UHFFFAOYSA-N
XLogP0.90
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(5,6-dihydro-4H-cyclopenta[c]pyrazol-2-yl)-5-morpholin-4-ylsulfonylbenzoic acid
CID 56873030
3-(3,5-dimethoxyphenyl)-5-morpholin-4-ylsulfonylbenzoic acid
CID 56865018
3-(4-methylpyrazol-1-yl)-5-pyrrolidin-1-ylsulfonylbenzoic acid
CID 56879277
3-(3,4-difluorophenyl)-5-morpholin-4-ylsulfonylbenzoic acid
CID 56865955
3-(azepan-1-ylsulfonyl)-5-(1,2,4-triazol-1-yl)benzoic acid
CID 56877072
3-morpholin-4-ylsulfonyl-5-pyrazolo[1,5-a]pyridin-7-ylbenzoic acid
CID 56875686
3-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-thiomorpholin-4-ylsulfonylbenzoic acid
CID 56876667
2-methyl-6-morpholin-4-ylsulfonylquinoline-4-carboxylic acid
CID 4008920
4-(1,4,7-dioxazonan-7-ylsulfonyl)-3-methylbenzoic acid
CID 166273277
3,5-dimethyl-N'-(3-morpholin-4-ylsulfonylbenzoyl)benzohydrazide
CID 24642744
3-(benzenesulfonyl)-5-morpholin-4-ylbenzoic acid
CID 146173833
1-(4-morpholin-4-ylsulfonylphenyl)-N-(4-propan-2-ylphenyl)imidazole-4-carboxamide
CID 53136053

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylimidazol-1-yl)-5-morpholin-4-ylsulfonylbenzoic acid?
The IUPAC name of 3-(4-methylimidazol-1-yl)-5-morpholin-4-ylsulfonylbenzoic acid (CID 56901617) is 3-(4-methylimidazol-1-yl)-5-morpholin-4-ylsulfonylbenzoic acid.
What is the SMILES notation for 3-(4-methylimidazol-1-yl)-5-morpholin-4-ylsulfonylbenzoic acid?
The canonical SMILES for 3-(4-methylimidazol-1-yl)-5-morpholin-4-ylsulfonylbenzoic acid is Cc1cn(-c2cc(C(=O)O)cc(S(=O)(=O)N3CCOCC3)c2)cn1.
What is the InChIKey of 3-(4-methylimidazol-1-yl)-5-morpholin-4-ylsulfonylbenzoic acid?
The InChIKey is CJYRUMODLSSHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O5S/c1-11-9-17(10-16-11)13-6-12(15(19)20)7-14(8-13)24(21,22)18-2-4-23-5-3-18/h6-10H,2-5H2,1H3,(H,19,20).
What are the key properties of 3-(4-methylimidazol-1-yl)-5-morpholin-4-ylsulfonylbenzoic acid?
3-(4-methylimidazol-1-yl)-5-morpholin-4-ylsulfonylbenzoic acid has a molecular weight of 351.38 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylimidazol-1-yl)-5-morpholin-4-ylsulfonylbenzoic acid is sourced from PubChem (CID 56901617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).