2-[4-(6-methyl-3-pyridinyl)piperidin-1-yl]-5-sulfamoylbenzoic acid

C18H21N3O4S — CID 138002938

IUPAC2-[4-(6-methyl-3-pyridinyl)piperidin-1-yl]-5-sulfamoylbenzoic acid
SMILESCc1ccc(C2CCN(c3ccc(S(N)(=O)=O)cc3C(=O)O)CC2)cn1
InChIInChI=1S/C18H21N3O4S/c1-12-2-3-14(11-20-12)13-6-8-21(9-7-13)17-5-4-15(26(19,24)25)10-16(17)18(22)23/h2-5,10-11,13H,6-9H2,1H3,(H,22,23)(H2,19,24,25)
InChIKeyOOVHUPAIYINFLA-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.12
Rot. Bonds4

About 2-[4-(6-methyl-3-pyridinyl)piperidin-1-yl]-5-sulfamoylbenzoic acid

2-[4-(6-methyl-3-pyridinyl)piperidin-1-yl]-5-sulfamoylbenzoic acid (PubChem CID 138002938) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is 2-[4-(6-methyl-3-pyridinyl)piperidin-1-yl]-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name2-[4-(6-methyl-3-pyridinyl)piperidin-1-yl]-5-sulfamoylbenzoic acid
PubChem CID138002938
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name2-[4-(6-methyl-3-pyridinyl)piperidin-1-yl]-5-sulfamoylbenzoic acid
SMILESCc1ccc(C2CCN(c3ccc(S(N)(=O)=O)cc3C(=O)O)CC2)cn1
InChIInChI=1S/C18H21N3O4S/c1-12-2-3-14(11-20-12)13-6-8-21(9-7-13)17-5-4-15(26(19,24)25)10-16(17)18(22)23/h2-5,10-11,13H,6-9H2,1H3,(H,22,23)(H2,19,24,25)
InChIKeyOOVHUPAIYINFLA-UHFFFAOYSA-N
XLogP2.12
TPSA113.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-methyl-3-pyridinyl)piperidin-1-yl]-5-sulfamoylbenzoic acid?
The IUPAC name of 2-[4-(6-methyl-3-pyridinyl)piperidin-1-yl]-5-sulfamoylbenzoic acid (CID 138002938) is 2-[4-(6-methyl-3-pyridinyl)piperidin-1-yl]-5-sulfamoylbenzoic acid.
What is the SMILES notation for 2-[4-(6-methyl-3-pyridinyl)piperidin-1-yl]-5-sulfamoylbenzoic acid?
The canonical SMILES for 2-[4-(6-methyl-3-pyridinyl)piperidin-1-yl]-5-sulfamoylbenzoic acid is Cc1ccc(C2CCN(c3ccc(S(N)(=O)=O)cc3C(=O)O)CC2)cn1.
What is the InChIKey of 2-[4-(6-methyl-3-pyridinyl)piperidin-1-yl]-5-sulfamoylbenzoic acid?
The InChIKey is OOVHUPAIYINFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-12-2-3-14(11-20-12)13-6-8-21(9-7-13)17-5-4-15(26(19,24)25)10-16(17)18(22)23/h2-5,10-11,13H,6-9H2,1H3,(H,22,23)(H2,19,24,25).
What are the key properties of 2-[4-(6-methyl-3-pyridinyl)piperidin-1-yl]-5-sulfamoylbenzoic acid?
2-[4-(6-methyl-3-pyridinyl)piperidin-1-yl]-5-sulfamoylbenzoic acid has a molecular weight of 375.45 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-methyl-3-pyridinyl)piperidin-1-yl]-5-sulfamoylbenzoic acid is sourced from PubChem (CID 138002938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).