4-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-ylsulfonyl)benzoic acid

C13H13N3O4S — CID 110712843

IUPAC4-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-ylsulfonyl)benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N2CCc3nc[nH]c3C2)cc1
InChIInChI=1S/C13H13N3O4S/c17-13(18)9-1-3-10(4-2-9)21(19,20)16-6-5-11-12(7-16)15-8-14-11/h1-4,8H,5-7H2,(H,14,15)(H,17,18)
InChIKeyAXXILJQJXGQNHF-UHFFFAOYSA-N
MW307.33 g/mol
LogP0.85
Rot. Bonds3

About 4-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-ylsulfonyl)benzoic acid

4-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-ylsulfonyl)benzoic acid (PubChem CID 110712843) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is 4-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-ylsulfonyl)benzoic acid.

Molecular Properties

Compound Name4-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-ylsulfonyl)benzoic acid
PubChem CID110712843
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Name4-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-ylsulfonyl)benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N2CCc3nc[nH]c3C2)cc1
InChIInChI=1S/C13H13N3O4S/c17-13(18)9-1-3-10(4-2-9)21(19,20)16-6-5-11-12(7-16)15-8-14-11/h1-4,8H,5-7H2,(H,14,15)(H,17,18)
InChIKeyAXXILJQJXGQNHF-UHFFFAOYSA-N
XLogP0.85
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 53145333
5-(3-chloro-4-methylphenyl)sulfonyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 53145359
5-thiophen-2-ylsulfonyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 53145331
5-(2,5-dichlorophenyl)sulfonyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 53145322
5-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 53145337
4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid
CID 106313430
4-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-ylsulfonyl)-2,1,3-benzothiadiazole
CID 72864894
4-(azocan-1-ylsulfonyl)benzoic acid
CID 23604687
(3,4-dichlorophenyl)-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methanone
CID 110712764
4-(3,4-dihydroxypyrrolidin-1-yl)sulfonylbenzoic acid
CID 106668323
2-[[4-(6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-ylsulfonyl)benzoyl]amino]acetic acid
CID 146129884
4-(4-methyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid
CID 64682605

Frequently Asked Questions

What is the IUPAC name of 4-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-ylsulfonyl)benzoic acid?
The IUPAC name of 4-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-ylsulfonyl)benzoic acid (CID 110712843) is 4-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-ylsulfonyl)benzoic acid.
What is the SMILES notation for 4-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-ylsulfonyl)benzoic acid?
The canonical SMILES for 4-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-ylsulfonyl)benzoic acid is O=C(O)c1ccc(S(=O)(=O)N2CCc3nc[nH]c3C2)cc1.
What is the InChIKey of 4-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-ylsulfonyl)benzoic acid?
The InChIKey is AXXILJQJXGQNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S/c17-13(18)9-1-3-10(4-2-9)21(19,20)16-6-5-11-12(7-16)15-8-14-11/h1-4,8H,5-7H2,(H,14,15)(H,17,18).
What are the key properties of 4-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-ylsulfonyl)benzoic acid?
4-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-ylsulfonyl)benzoic acid has a molecular weight of 307.33 g/mol, XLogP of 0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-ylsulfonyl)benzoic acid is sourced from PubChem (CID 110712843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).