2-methoxy-5-[[4-[4-[(4-methylphenyl)sulfonylamino]phenyl]piperazin-1-yl]methyl]benzoic acid

C26H29N3O5S — CID 145112941

IUPAC2-methoxy-5-[[4-[4-[(4-methylphenyl)sulfonylamino]phenyl]piperazin-1-yl]methyl]benzoic acid
SMILESCOc1ccc(CN2CCN(c3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3)CC2)cc1C(=O)O
InChIInChI=1S/C26H29N3O5S/c1-19-3-10-23(11-4-19)35(32,33)27-21-6-8-22(9-7-21)29-15-13-28(14-16-29)18-20-5-12-25(34-2)24(17-20)26(30)31/h3-12,17,27H,13-16,18H2,1-2H3,(H,30,31)
InChIKeyGYZNGSFTWSZJHD-UHFFFAOYSA-N
MW495.60 g/mol
LogP3.82
Rot. Bonds8

About 2-methoxy-5-[[4-[4-[(4-methylphenyl)sulfonylamino]phenyl]piperazin-1-yl]methyl]benzoic acid

2-methoxy-5-[[4-[4-[(4-methylphenyl)sulfonylamino]phenyl]piperazin-1-yl]methyl]benzoic acid (PubChem CID 145112941) has the molecular formula C26H29N3O5S and a molecular weight of 495.60 g/mol. Its IUPAC name is 2-methoxy-5-[[4-[4-[(4-methylphenyl)sulfonylamino]phenyl]piperazin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-methoxy-5-[[4-[4-[(4-methylphenyl)sulfonylamino]phenyl]piperazin-1-yl]methyl]benzoic acid
PubChem CID145112941
Molecular FormulaC26H29N3O5S
Molecular Weight495.60 g/mol
Exact Mass495.18
IUPAC Name2-methoxy-5-[[4-[4-[(4-methylphenyl)sulfonylamino]phenyl]piperazin-1-yl]methyl]benzoic acid
SMILESCOc1ccc(CN2CCN(c3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3)CC2)cc1C(=O)O
InChIInChI=1S/C26H29N3O5S/c1-19-3-10-23(11-4-19)35(32,33)27-21-6-8-22(9-7-21)29-15-13-28(14-16-29)18-20-5-12-25(34-2)24(17-20)26(30)31/h3-12,17,27H,13-16,18H2,1-2H3,(H,30,31)
InChIKeyGYZNGSFTWSZJHD-UHFFFAOYSA-N
XLogP3.82
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-methoxy-5-[[4-[4-(naphthalen-2-ylsulfanylamino)phenyl]piperazin-1-yl]methyl]benzoic acid
CID 145113085
2-methoxy-4-[(4-methylphenyl)sulfamoyl]benzoic acid
CID 57119574
2-methoxy-5-(morpholin-4-ylmethyl)benzoic acid
CID 46785387
2-methoxy-N-methyl-5-[(4-piperidin-1-ylphenyl)sulfamoyl]benzamide
CID 100513018
2-methoxy-5-[(4-morpholin-4-ylphenyl)sulfamoyl]benzamide
CID 39324008
N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-methylbenzenesulfonamide
CID 18180115
N-[4-(4-benzylpiperazin-1-yl)phenyl]-5-bromo-2-methoxybenzamide
CID 4500692
2-ethoxy-5-[(4-methylphenyl)sulfamoyl]benzoic acid
CID 56808508
[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl] 4-phenylbenzenesulfonate
CID 145113228
1-[4-[(4-methylphenyl)sulfonylamino]phenyl]piperidine-4-carboxamide
CID 169372256
2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-5-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 50766217
3-bromo-4-methoxy-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 39361432

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[[4-[4-[(4-methylphenyl)sulfonylamino]phenyl]piperazin-1-yl]methyl]benzoic acid?
The IUPAC name of 2-methoxy-5-[[4-[4-[(4-methylphenyl)sulfonylamino]phenyl]piperazin-1-yl]methyl]benzoic acid (CID 145112941) is 2-methoxy-5-[[4-[4-[(4-methylphenyl)sulfonylamino]phenyl]piperazin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 2-methoxy-5-[[4-[4-[(4-methylphenyl)sulfonylamino]phenyl]piperazin-1-yl]methyl]benzoic acid?
The canonical SMILES for 2-methoxy-5-[[4-[4-[(4-methylphenyl)sulfonylamino]phenyl]piperazin-1-yl]methyl]benzoic acid is COc1ccc(CN2CCN(c3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3)CC2)cc1C(=O)O.
What is the InChIKey of 2-methoxy-5-[[4-[4-[(4-methylphenyl)sulfonylamino]phenyl]piperazin-1-yl]methyl]benzoic acid?
The InChIKey is GYZNGSFTWSZJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5S/c1-19-3-10-23(11-4-19)35(32,33)27-21-6-8-22(9-7-21)29-15-13-28(14-16-29)18-20-5-12-25(34-2)24(17-20)26(30)31/h3-12,17,27H,13-16,18H2,1-2H3,(H,30,31).
What are the key properties of 2-methoxy-5-[[4-[4-[(4-methylphenyl)sulfonylamino]phenyl]piperazin-1-yl]methyl]benzoic acid?
2-methoxy-5-[[4-[4-[(4-methylphenyl)sulfonylamino]phenyl]piperazin-1-yl]methyl]benzoic acid has a molecular weight of 495.60 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[[4-[4-[(4-methylphenyl)sulfonylamino]phenyl]piperazin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 145112941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).