2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-5-sulfamoylbenzoic acid

C17H20N4O4S — CID 136549577

IUPAC2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-5-sulfamoylbenzoic acid
SMILESCc1ccnc(N2CCN(c3ccc(S(N)(=O)=O)cc3C(=O)O)CC2)c1
InChIInChI=1S/C17H20N4O4S/c1-12-4-5-19-16(10-12)21-8-6-20(7-9-21)15-3-2-13(26(18,24)25)11-14(15)17(22)23/h2-5,10-11H,6-9H2,1H3,(H,22,23)(H2,18,24,25)
InChIKeyALDAOEYIUAHWCP-UHFFFAOYSA-N
MW376.44 g/mol
LogP1.06
Rot. Bonds4

About 2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-5-sulfamoylbenzoic acid

2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-5-sulfamoylbenzoic acid (PubChem CID 136549577) has the molecular formula C17H20N4O4S and a molecular weight of 376.44 g/mol. Its IUPAC name is 2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-5-sulfamoylbenzoic acid
PubChem CID136549577
Molecular FormulaC17H20N4O4S
Molecular Weight376.44 g/mol
Exact Mass376.12
IUPAC Name2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-5-sulfamoylbenzoic acid
SMILESCc1ccnc(N2CCN(c3ccc(S(N)(=O)=O)cc3C(=O)O)CC2)c1
InChIInChI=1S/C17H20N4O4S/c1-12-4-5-19-16(10-12)21-8-6-20(7-9-21)15-3-2-13(26(18,24)25)11-14(15)17(22)23/h2-5,10-11H,6-9H2,1H3,(H,22,23)(H2,18,24,25)
InChIKeyALDAOEYIUAHWCP-UHFFFAOYSA-N
XLogP1.06
TPSA116.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-5-sulfamoylbenzoic acid?
The IUPAC name of 2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-5-sulfamoylbenzoic acid (CID 136549577) is 2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-5-sulfamoylbenzoic acid.
What is the SMILES notation for 2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-5-sulfamoylbenzoic acid?
The canonical SMILES for 2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-5-sulfamoylbenzoic acid is Cc1ccnc(N2CCN(c3ccc(S(N)(=O)=O)cc3C(=O)O)CC2)c1.
What is the InChIKey of 2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-5-sulfamoylbenzoic acid?
The InChIKey is ALDAOEYIUAHWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4S/c1-12-4-5-19-16(10-12)21-8-6-20(7-9-21)15-3-2-13(26(18,24)25)11-14(15)17(22)23/h2-5,10-11H,6-9H2,1H3,(H,22,23)(H2,18,24,25).
What are the key properties of 2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-5-sulfamoylbenzoic acid?
2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-5-sulfamoylbenzoic acid has a molecular weight of 376.44 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-5-sulfamoylbenzoic acid is sourced from PubChem (CID 136549577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).