3-(6-methoxy-3-pyridinyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid

C18H21N3O5S — CID 56877298

IUPAC3-(6-methoxy-3-pyridinyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
SMILESCOc1ccc(-c2cc(C(=O)O)cc(S(=O)(=O)N3CCN(C)CC3)c2)cn1
InChIInChI=1S/C18H21N3O5S/c1-20-5-7-21(8-6-20)27(24,25)16-10-14(9-15(11-16)18(22)23)13-3-4-17(26-2)19-12-13/h3-4,9-12H,5-8H2,1-2H3,(H,22,23)
InChIKeyQNMRZHHNJFGCDK-UHFFFAOYSA-N
MW391.45 g/mol
LogP1.39
Rot. Bonds5

About 3-(6-methoxy-3-pyridinyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid

3-(6-methoxy-3-pyridinyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid (PubChem CID 56877298) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is 3-(6-methoxy-3-pyridinyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name3-(6-methoxy-3-pyridinyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
PubChem CID56877298
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Name3-(6-methoxy-3-pyridinyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
SMILESCOc1ccc(-c2cc(C(=O)O)cc(S(=O)(=O)N3CCN(C)CC3)c2)cn1
InChIInChI=1S/C18H21N3O5S/c1-20-5-7-21(8-6-20)27(24,25)16-10-14(9-15(11-16)18(22)23)13-3-4-17(26-2)19-12-13/h3-4,9-12H,5-8H2,1-2H3,(H,22,23)
InChIKeyQNMRZHHNJFGCDK-UHFFFAOYSA-N
XLogP1.39
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-methylpiperazin-1-yl)sulfonyl-5-pyridin-3-ylbenzoic acid
CID 56861496
3-(cyclopropylsulfamoyl)-5-(6-methoxy-3-pyridinyl)benzoic acid
CID 56863848
3-(1H-indol-6-yl)-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
CID 56880235
3-chloro-5-(6-methoxy-3-pyridinyl)benzoic acid
CID 114020568
3-(4-methylpiperazin-1-yl)sulfonyl-5-pyrazolo[1,5-a]pyridin-7-ylbenzoic acid
CID 56876727
3-(3,5-dimethoxyphenyl)-5-morpholin-4-ylsulfonylbenzoic acid
CID 56865018
3-methoxy-4-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
CID 102694638
3-methoxy-5-(4-pyrrolidin-1-ylsulfonylphenyl)benzoic acid
CID 53228977
2-methoxy-5-piperidin-1-ylsulfonylpyridine
CID 5268012
5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid
CID 91110177
3-hydroxy-4-(6-methoxy-3-pyridinyl)benzoic acid
CID 114103385
3-(4-fluoro-2-methoxyphenyl)-5-thiomorpholin-4-ylsulfonylbenzoic acid
CID 56861096

Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxy-3-pyridinyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid?
The IUPAC name of 3-(6-methoxy-3-pyridinyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid (CID 56877298) is 3-(6-methoxy-3-pyridinyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid.
What is the SMILES notation for 3-(6-methoxy-3-pyridinyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid?
The canonical SMILES for 3-(6-methoxy-3-pyridinyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid is COc1ccc(-c2cc(C(=O)O)cc(S(=O)(=O)N3CCN(C)CC3)c2)cn1.
What is the InChIKey of 3-(6-methoxy-3-pyridinyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid?
The InChIKey is QNMRZHHNJFGCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-20-5-7-21(8-6-20)27(24,25)16-10-14(9-15(11-16)18(22)23)13-3-4-17(26-2)19-12-13/h3-4,9-12H,5-8H2,1-2H3,(H,22,23).
What are the key properties of 3-(6-methoxy-3-pyridinyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid?
3-(6-methoxy-3-pyridinyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid has a molecular weight of 391.45 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methoxy-3-pyridinyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid is sourced from PubChem (CID 56877298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).