4-[[4-(4-methylpiperazine-1-carbonyl)phenyl]sulfamoyl]benzoic acid

C19H21N3O5S — CID 108782929

IUPAC4-[[4-(4-methylpiperazine-1-carbonyl)phenyl]sulfamoyl]benzoic acid
SMILESCN1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(C(=O)O)cc3)cc2)CC1
InChIInChI=1S/C19H21N3O5S/c1-21-10-12-22(13-11-21)18(23)14-2-6-16(7-3-14)20-28(26,27)17-8-4-15(5-9-17)19(24)25/h2-9,20H,10-13H2,1H3,(H,24,25)
InChIKeyGKNQUAIOYXSKKU-UHFFFAOYSA-N
MW403.46 g/mol
LogP1.57
Rot. Bonds5

About 4-[[4-(4-methylpiperazine-1-carbonyl)phenyl]sulfamoyl]benzoic acid

4-[[4-(4-methylpiperazine-1-carbonyl)phenyl]sulfamoyl]benzoic acid (PubChem CID 108782929) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is 4-[[4-(4-methylpiperazine-1-carbonyl)phenyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-(4-methylpiperazine-1-carbonyl)phenyl]sulfamoyl]benzoic acid
PubChem CID108782929
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC Name4-[[4-(4-methylpiperazine-1-carbonyl)phenyl]sulfamoyl]benzoic acid
SMILESCN1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(C(=O)O)cc3)cc2)CC1
InChIInChI=1S/C19H21N3O5S/c1-21-10-12-22(13-11-21)18(23)14-2-6-16(7-3-14)20-28(26,27)17-8-4-15(5-9-17)19(24)25/h2-9,20H,10-13H2,1H3,(H,24,25)
InChIKeyGKNQUAIOYXSKKU-UHFFFAOYSA-N
XLogP1.57
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethyl-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]benzenesulfonamide
CID 110602635
4-methyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide
CID 967693
3-chloro-4-methoxy-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]benzenesulfonamide
CID 99967101
4-(4-methylpiperazine-1-carbonyl)benzoic acid;hydrochloride
CID 142705499
4-[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide
CID 55976243
N-(4-propan-2-ylphenyl)-4-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 109059185
N-(4-methylphenyl)-4-(4-pyrrolidin-1-ylsulfonylpiperazine-1-carbonyl)benzenesulfonamide
CID 30832859
N-[4-(4-ethylpiperazine-1-carbonyl)phenyl]-4-methylbenzenesulfonamide
CID 2988153
4-(pyrrolidine-1-carbonyl)-N-(4-pyrrolidin-1-ylphenyl)benzenesulfonamide
CID 109059218
4-(4-methylpiperazin-4-ium-1-carbonyl)-N-phenylbenzenesulfonamide
CID 7040269
tert-butyl 4-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]piperazine-1-carboxylate
CID 41470918
N-[4-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 86958237

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-methylpiperazine-1-carbonyl)phenyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-[[4-(4-methylpiperazine-1-carbonyl)phenyl]sulfamoyl]benzoic acid (CID 108782929) is 4-[[4-(4-methylpiperazine-1-carbonyl)phenyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[[4-(4-methylpiperazine-1-carbonyl)phenyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-[[4-(4-methylpiperazine-1-carbonyl)phenyl]sulfamoyl]benzoic acid is CN1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(C(=O)O)cc3)cc2)CC1.
What is the InChIKey of 4-[[4-(4-methylpiperazine-1-carbonyl)phenyl]sulfamoyl]benzoic acid?
The InChIKey is GKNQUAIOYXSKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S/c1-21-10-12-22(13-11-21)18(23)14-2-6-16(7-3-14)20-28(26,27)17-8-4-15(5-9-17)19(24)25/h2-9,20H,10-13H2,1H3,(H,24,25).
What are the key properties of 4-[[4-(4-methylpiperazine-1-carbonyl)phenyl]sulfamoyl]benzoic acid?
4-[[4-(4-methylpiperazine-1-carbonyl)phenyl]sulfamoyl]benzoic acid has a molecular weight of 403.46 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-methylpiperazine-1-carbonyl)phenyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 108782929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).