5-(methanesulfonamido)-2-[4-(4-methoxyphenyl)piperazin-1-yl]benzoic acid

C19H23N3O5S — CID 50766279

IUPAC5-(methanesulfonamido)-2-[4-(4-methoxyphenyl)piperazin-1-yl]benzoic acid
SMILESCOc1ccc(N2CCN(c3ccc(NS(C)(=O)=O)cc3C(=O)O)CC2)cc1
InChIInChI=1S/C19H23N3O5S/c1-27-16-6-4-15(5-7-16)21-9-11-22(12-10-21)18-8-3-14(20-28(2,25)26)13-17(18)19(23)24/h3-8,13,20H,9-12H2,1-2H3,(H,23,24)
InChIKeyRRZMFPMFAZUHJC-UHFFFAOYSA-N
MW405.48 g/mol
LogP2.09
Rot. Bonds6

About 5-(methanesulfonamido)-2-[4-(4-methoxyphenyl)piperazin-1-yl]benzoic acid

5-(methanesulfonamido)-2-[4-(4-methoxyphenyl)piperazin-1-yl]benzoic acid (PubChem CID 50766279) has the molecular formula C19H23N3O5S and a molecular weight of 405.48 g/mol. Its IUPAC name is 5-(methanesulfonamido)-2-[4-(4-methoxyphenyl)piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name5-(methanesulfonamido)-2-[4-(4-methoxyphenyl)piperazin-1-yl]benzoic acid
PubChem CID50766279
Molecular FormulaC19H23N3O5S
Molecular Weight405.48 g/mol
Exact Mass405.14
IUPAC Name5-(methanesulfonamido)-2-[4-(4-methoxyphenyl)piperazin-1-yl]benzoic acid
SMILESCOc1ccc(N2CCN(c3ccc(NS(C)(=O)=O)cc3C(=O)O)CC2)cc1
InChIInChI=1S/C19H23N3O5S/c1-27-16-6-4-15(5-7-16)21-9-11-22(12-10-21)18-8-3-14(20-28(2,25)26)13-17(18)19(23)24/h3-8,13,20H,9-12H2,1-2H3,(H,23,24)
InChIKeyRRZMFPMFAZUHJC-UHFFFAOYSA-N
XLogP2.09
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

5-(methanesulfonamido)-2-(4-methylpiperazin-1-yl)benzoic acid
CID 50766134
5-(methanesulfonamido)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(1-phenylethyl)benzenesulfonamide
CID 46110604
5-(ethylsulfonylamino)-2-(4-phenylpiperazin-1-yl)benzoic acid
CID 50766285
2-[4-(4-acetylphenyl)piperazin-1-yl]-5-(thiophen-2-ylsulfonylamino)benzoic acid
CID 46291585
5-[(2,5-dimethoxyphenyl)sulfonylamino]-2-(4-methylpiperidin-1-yl)benzoic acid
CID 50766586
N-[4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]methanesulfonamide
CID 3070132
5-[(4-methoxyphenyl)sulfonylamino]-2-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 92887967
2-carboxy-4-[(4-methoxyphenyl)sulfonylamino]phenolate
CID 54710152
methyl N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]carbamate
CID 112985812
5-methoxy-2-piperidin-1-ylbenzoic acid
CID 70528238
2-[4-(4-acetylphenyl)piperazin-1-yl]-5-[(3-methylphenyl)sulfonylamino]benzoic acid
CID 46291588
5-(benzenesulfonamido)-2-(4-methylpiperazin-1-yl)benzoic acid
CID 50766128

Frequently Asked Questions

What is the IUPAC name of 5-(methanesulfonamido)-2-[4-(4-methoxyphenyl)piperazin-1-yl]benzoic acid?
The IUPAC name of 5-(methanesulfonamido)-2-[4-(4-methoxyphenyl)piperazin-1-yl]benzoic acid (CID 50766279) is 5-(methanesulfonamido)-2-[4-(4-methoxyphenyl)piperazin-1-yl]benzoic acid.
What is the SMILES notation for 5-(methanesulfonamido)-2-[4-(4-methoxyphenyl)piperazin-1-yl]benzoic acid?
The canonical SMILES for 5-(methanesulfonamido)-2-[4-(4-methoxyphenyl)piperazin-1-yl]benzoic acid is COc1ccc(N2CCN(c3ccc(NS(C)(=O)=O)cc3C(=O)O)CC2)cc1.
What is the InChIKey of 5-(methanesulfonamido)-2-[4-(4-methoxyphenyl)piperazin-1-yl]benzoic acid?
The InChIKey is RRZMFPMFAZUHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5S/c1-27-16-6-4-15(5-7-16)21-9-11-22(12-10-21)18-8-3-14(20-28(2,25)26)13-17(18)19(23)24/h3-8,13,20H,9-12H2,1-2H3,(H,23,24).
What are the key properties of 5-(methanesulfonamido)-2-[4-(4-methoxyphenyl)piperazin-1-yl]benzoic acid?
5-(methanesulfonamido)-2-[4-(4-methoxyphenyl)piperazin-1-yl]benzoic acid has a molecular weight of 405.48 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methanesulfonamido)-2-[4-(4-methoxyphenyl)piperazin-1-yl]benzoic acid is sourced from PubChem (CID 50766279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).