2-methyl-4-[[[4-(phenoxymethyl)benzoyl]amino]sulfamoyl]benzoic acid

C22H20N2O6S — CID 154859239

IUPAC2-methyl-4-[[[4-(phenoxymethyl)benzoyl]amino]sulfamoyl]benzoic acid
SMILESCc1cc(S(=O)(=O)NNC(=O)c2ccc(COc3ccccc3)cc2)ccc1C(=O)O
InChIInChI=1S/C22H20N2O6S/c1-15-13-19(11-12-20(15)22(26)27)31(28,29)24-23-21(25)17-9-7-16(8-10-17)14-30-18-5-3-2-4-6-18/h2-13,24H,14H2,1H3,(H,23,25)(H,26,27)
InChIKeyXIMXDDKBSRVOJD-UHFFFAOYSA-N
MW440.48 g/mol
LogP2.90
Rot. Bonds8

About 2-methyl-4-[[[4-(phenoxymethyl)benzoyl]amino]sulfamoyl]benzoic acid

2-methyl-4-[[[4-(phenoxymethyl)benzoyl]amino]sulfamoyl]benzoic acid (PubChem CID 154859239) has the molecular formula C22H20N2O6S and a molecular weight of 440.48 g/mol. Its IUPAC name is 2-methyl-4-[[[4-(phenoxymethyl)benzoyl]amino]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-4-[[[4-(phenoxymethyl)benzoyl]amino]sulfamoyl]benzoic acid
PubChem CID154859239
Molecular FormulaC22H20N2O6S
Molecular Weight440.48 g/mol
Exact Mass440.10
IUPAC Name2-methyl-4-[[[4-(phenoxymethyl)benzoyl]amino]sulfamoyl]benzoic acid
SMILESCc1cc(S(=O)(=O)NNC(=O)c2ccc(COc3ccccc3)cc2)ccc1C(=O)O
InChIInChI=1S/C22H20N2O6S/c1-15-13-19(11-12-20(15)22(26)27)31(28,29)24-23-21(25)17-9-7-16(8-10-17)14-30-18-5-3-2-4-6-18/h2-13,24H,14H2,1H3,(H,23,25)(H,26,27)
InChIKeyXIMXDDKBSRVOJD-UHFFFAOYSA-N
XLogP2.90
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(3,4-dimethylphenyl)sulfonyl-4-ethoxybenzohydrazide
CID 8617249
2-hydroxy-4-[[4-(phenoxymethyl)benzoyl]amino]benzoic acid
CID 4896531
methyl 2-methyl-4-phenylmethoxybenzoate;2-methyl-4-phenylmethoxybenzoic acid
CID 159295589
2-benzamido-4-(phenoxymethyl)benzoic acid
CID 69330554
4-(phenoxymethyl)-N'-[(E)-2-phenylethenyl]sulfonylbenzohydrazide
CID 8504810
5-methyl-2-[[4-[(3-phenylmethoxyphenyl)sulfamoyl]benzoyl]amino]benzoic acid
CID 142866107
N'-(benzenesulfonyl)-4-methoxybenzohydrazide
CID 795528
2-fluoro-N'-[4-(phenoxymethyl)benzoyl]benzohydrazide
CID 4875820
N-(2,3-dimethylphenyl)-4-(phenoxymethyl)benzamide
CID 7946940
2-methyl-4-[[4-(pyridin-3-ylcarbamoyl)phenyl]methylsulfamoyl]benzoic acid
CID 118158424
4-(chloromethyl)-2-[(4-phenylmethoxyphenyl)sulfonylamino]benzoic acid
CID 174494242
ethane;4-(phenoxymethyl)benzoic acid;propane
CID 144638943

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[[4-(phenoxymethyl)benzoyl]amino]sulfamoyl]benzoic acid?
The IUPAC name of 2-methyl-4-[[[4-(phenoxymethyl)benzoyl]amino]sulfamoyl]benzoic acid (CID 154859239) is 2-methyl-4-[[[4-(phenoxymethyl)benzoyl]amino]sulfamoyl]benzoic acid.
What is the SMILES notation for 2-methyl-4-[[[4-(phenoxymethyl)benzoyl]amino]sulfamoyl]benzoic acid?
The canonical SMILES for 2-methyl-4-[[[4-(phenoxymethyl)benzoyl]amino]sulfamoyl]benzoic acid is Cc1cc(S(=O)(=O)NNC(=O)c2ccc(COc3ccccc3)cc2)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-[[[4-(phenoxymethyl)benzoyl]amino]sulfamoyl]benzoic acid?
The InChIKey is XIMXDDKBSRVOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O6S/c1-15-13-19(11-12-20(15)22(26)27)31(28,29)24-23-21(25)17-9-7-16(8-10-17)14-30-18-5-3-2-4-6-18/h2-13,24H,14H2,1H3,(H,23,25)(H,26,27).
What are the key properties of 2-methyl-4-[[[4-(phenoxymethyl)benzoyl]amino]sulfamoyl]benzoic acid?
2-methyl-4-[[[4-(phenoxymethyl)benzoyl]amino]sulfamoyl]benzoic acid has a molecular weight of 440.48 g/mol, XLogP of 2.90, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[[4-(phenoxymethyl)benzoyl]amino]sulfamoyl]benzoic acid is sourced from PubChem (CID 154859239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).