5-(benzenesulfonamido)-2-(4-methylpiperazin-1-yl)benzoic acid

C18H21N3O4S — CID 50766128

IUPAC5-(benzenesulfonamido)-2-(4-methylpiperazin-1-yl)benzoic acid
SMILESCN1CCN(c2ccc(NS(=O)(=O)c3ccccc3)cc2C(=O)O)CC1
InChIInChI=1S/C18H21N3O4S/c1-20-9-11-21(12-10-20)17-8-7-14(13-16(17)18(22)23)19-26(24,25)15-5-3-2-4-6-15/h2-8,13,19H,9-12H2,1H3,(H,22,23)
InChIKeyBLLXPQZSFDGHRL-UHFFFAOYSA-N
MW375.45 g/mol
LogP1.94
Rot. Bonds5

About 5-(benzenesulfonamido)-2-(4-methylpiperazin-1-yl)benzoic acid

5-(benzenesulfonamido)-2-(4-methylpiperazin-1-yl)benzoic acid (PubChem CID 50766128) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is 5-(benzenesulfonamido)-2-(4-methylpiperazin-1-yl)benzoic acid.

Molecular Properties

Compound Name5-(benzenesulfonamido)-2-(4-methylpiperazin-1-yl)benzoic acid
PubChem CID50766128
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name5-(benzenesulfonamido)-2-(4-methylpiperazin-1-yl)benzoic acid
SMILESCN1CCN(c2ccc(NS(=O)(=O)c3ccccc3)cc2C(=O)O)CC1
InChIInChI=1S/C18H21N3O4S/c1-20-9-11-21(12-10-20)17-8-7-14(13-16(17)18(22)23)19-26(24,25)15-5-3-2-4-6-15/h2-8,13,19H,9-12H2,1H3,(H,22,23)
InChIKeyBLLXPQZSFDGHRL-UHFFFAOYSA-N
XLogP1.94
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-(methanesulfonamido)-2-(4-methylpiperazin-1-yl)benzoic acid
CID 50766134
5-(benzenesulfonamido)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid
CID 50766256
5-[(4-methylphenyl)sulfonylamino]-2-pyrrolidin-1-ylbenzoic acid
CID 169370562
N-[4-chloro-3-(4-methylpiperazine-1-carbonyl)phenyl]benzenesulfonamide
CID 46771316
N-[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]benzenesulfonamide
CID 118582208
2-[4-(3-chlorophenyl)piperazin-1-yl]-5-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 50766095
5-[(4-propan-2-ylphenyl)sulfonylamino]-2-(4-propylpiperazin-1-yl)benzoic acid
CID 50766170
5-(benzenesulfonamido)-2-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]benzoic acid
CID 50766193
2-[4-(4-acetylphenyl)piperazin-1-yl]-5-[(3-methylphenyl)sulfonylamino]benzoic acid
CID 46291588
5-(ethylsulfonylamino)-2-(4-phenylpiperazin-1-yl)benzoic acid
CID 50766285
2-(4-ethylpiperazin-1-yl)-5-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoic acid
CID 50766168
2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(2-methylphenyl)sulfonylamino]benzoic acid
CID 50766347

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonamido)-2-(4-methylpiperazin-1-yl)benzoic acid?
The IUPAC name of 5-(benzenesulfonamido)-2-(4-methylpiperazin-1-yl)benzoic acid (CID 50766128) is 5-(benzenesulfonamido)-2-(4-methylpiperazin-1-yl)benzoic acid.
What is the SMILES notation for 5-(benzenesulfonamido)-2-(4-methylpiperazin-1-yl)benzoic acid?
The canonical SMILES for 5-(benzenesulfonamido)-2-(4-methylpiperazin-1-yl)benzoic acid is CN1CCN(c2ccc(NS(=O)(=O)c3ccccc3)cc2C(=O)O)CC1.
What is the InChIKey of 5-(benzenesulfonamido)-2-(4-methylpiperazin-1-yl)benzoic acid?
The InChIKey is BLLXPQZSFDGHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-20-9-11-21(12-10-20)17-8-7-14(13-16(17)18(22)23)19-26(24,25)15-5-3-2-4-6-15/h2-8,13,19H,9-12H2,1H3,(H,22,23).
What are the key properties of 5-(benzenesulfonamido)-2-(4-methylpiperazin-1-yl)benzoic acid?
5-(benzenesulfonamido)-2-(4-methylpiperazin-1-yl)benzoic acid has a molecular weight of 375.45 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonamido)-2-(4-methylpiperazin-1-yl)benzoic acid is sourced from PubChem (CID 50766128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).