2-chloro-5-[(2-methyl-5-piperidin-1-ylsulfonylphenyl)sulfamoyl]benzoic acid

C19H21ClN2O6S2 — CID 4848519

IUPAC2-chloro-5-[(2-methyl-5-piperidin-1-ylsulfonylphenyl)sulfamoyl]benzoic acid
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1NS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C19H21ClN2O6S2/c1-13-5-6-15(30(27,28)22-9-3-2-4-10-22)12-18(13)21-29(25,26)14-7-8-17(20)16(11-14)19(23)24/h5-8,11-12,21H,2-4,9-10H2,1H3,(H,23,24)
InChIKeyNVRVTOIUIZFYAZ-UHFFFAOYSA-N
MW472.97 g/mol
LogP3.32
Rot. Bonds6

About 2-chloro-5-[(2-methyl-5-piperidin-1-ylsulfonylphenyl)sulfamoyl]benzoic acid

2-chloro-5-[(2-methyl-5-piperidin-1-ylsulfonylphenyl)sulfamoyl]benzoic acid (PubChem CID 4848519) has the molecular formula C19H21ClN2O6S2 and a molecular weight of 472.97 g/mol. Its IUPAC name is 2-chloro-5-[(2-methyl-5-piperidin-1-ylsulfonylphenyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[(2-methyl-5-piperidin-1-ylsulfonylphenyl)sulfamoyl]benzoic acid
PubChem CID4848519
Molecular FormulaC19H21ClN2O6S2
Molecular Weight472.97 g/mol
Exact Mass472.05
IUPAC Name2-chloro-5-[(2-methyl-5-piperidin-1-ylsulfonylphenyl)sulfamoyl]benzoic acid
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1NS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C19H21ClN2O6S2/c1-13-5-6-15(30(27,28)22-9-3-2-4-10-22)12-18(13)21-29(25,26)14-7-8-17(20)16(11-14)19(23)24/h5-8,11-12,21H,2-4,9-10H2,1H3,(H,23,24)
InChIKeyNVRVTOIUIZFYAZ-UHFFFAOYSA-N
XLogP3.32
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.97
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(2-methyl-5-piperidin-1-ylsulfonylphenyl)sulfamoyl]benzoic acid?
The IUPAC name of 2-chloro-5-[(2-methyl-5-piperidin-1-ylsulfonylphenyl)sulfamoyl]benzoic acid (CID 4848519) is 2-chloro-5-[(2-methyl-5-piperidin-1-ylsulfonylphenyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[(2-methyl-5-piperidin-1-ylsulfonylphenyl)sulfamoyl]benzoic acid?
The canonical SMILES for 2-chloro-5-[(2-methyl-5-piperidin-1-ylsulfonylphenyl)sulfamoyl]benzoic acid is Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-[(2-methyl-5-piperidin-1-ylsulfonylphenyl)sulfamoyl]benzoic acid?
The InChIKey is NVRVTOIUIZFYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O6S2/c1-13-5-6-15(30(27,28)22-9-3-2-4-10-22)12-18(13)21-29(25,26)14-7-8-17(20)16(11-14)19(23)24/h5-8,11-12,21H,2-4,9-10H2,1H3,(H,23,24).
What are the key properties of 2-chloro-5-[(2-methyl-5-piperidin-1-ylsulfonylphenyl)sulfamoyl]benzoic acid?
2-chloro-5-[(2-methyl-5-piperidin-1-ylsulfonylphenyl)sulfamoyl]benzoic acid has a molecular weight of 472.97 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(2-methyl-5-piperidin-1-ylsulfonylphenyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 4848519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).