4-(chloromethyl)-2-[(4-phenylmethoxyphenyl)sulfonylamino]benzoic acid

C21H18ClNO5S — CID 174494242

IUPAC4-(chloromethyl)-2-[(4-phenylmethoxyphenyl)sulfonylamino]benzoic acid
SMILESO=C(O)c1ccc(CCl)cc1NS(=O)(=O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C21H18ClNO5S/c22-13-16-6-11-19(21(24)25)20(12-16)23-29(26,27)18-9-7-17(8-10-18)28-14-15-4-2-1-3-5-15/h1-12,23H,13-14H2,(H,24,25)
InChIKeyUMNNVMCUPSGYKW-UHFFFAOYSA-N
MW431.90 g/mol
LogP4.50
Rot. Bonds8

About 4-(chloromethyl)-2-[(4-phenylmethoxyphenyl)sulfonylamino]benzoic acid

4-(chloromethyl)-2-[(4-phenylmethoxyphenyl)sulfonylamino]benzoic acid (PubChem CID 174494242) has the molecular formula C21H18ClNO5S and a molecular weight of 431.90 g/mol. Its IUPAC name is 4-(chloromethyl)-2-[(4-phenylmethoxyphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name4-(chloromethyl)-2-[(4-phenylmethoxyphenyl)sulfonylamino]benzoic acid
PubChem CID174494242
Molecular FormulaC21H18ClNO5S
Molecular Weight431.90 g/mol
Exact Mass431.06
IUPAC Name4-(chloromethyl)-2-[(4-phenylmethoxyphenyl)sulfonylamino]benzoic acid
SMILESO=C(O)c1ccc(CCl)cc1NS(=O)(=O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C21H18ClNO5S/c22-13-16-6-11-19(21(24)25)20(12-16)23-29(26,27)18-9-7-17(8-10-18)28-14-15-4-2-1-3-5-15/h1-12,23H,13-14H2,(H,24,25)
InChIKeyUMNNVMCUPSGYKW-UHFFFAOYSA-N
XLogP4.50
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.90
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(benzenesulfonamido)-4-(trifluoromethoxy)benzoic acid
CID 68866362
4-phenylmethoxybenzenesulfonic acid;hydrochloride
CID 174829629
4-[[3-(phenoxymethyl)phenyl]sulfamoyl]benzoic acid
CID 154858217
4-bromo-N-(4-phenylmethoxyphenyl)benzenesulfonamide
CID 3334756
2-carboxy-5-phenylmethoxyphenolate
CID 86309199
2-methyl-4-[[[4-(phenoxymethyl)benzoyl]amino]sulfamoyl]benzoic acid
CID 154859239
2-benzamido-4-(phenoxymethyl)benzoic acid
CID 69330554
(E)-3-[4-[(4-phenylmethoxyphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 2554303
5-[4-[[3-(fluoromethyl)phenoxy]methyl]phenyl]-2-(naphthalen-2-ylsulfonylamino)benzoic acid
CID 122634034
N'-(benzenesulfonyl)-2-(4-phenylmethoxyphenoxy)acetohydrazide
CID 26982271
phenoxymethylbenzene;sulfuric acid
CID 68982967
ethane;4-phenylmethoxyphthalic acid
CID 90802135

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-[(4-phenylmethoxyphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 4-(chloromethyl)-2-[(4-phenylmethoxyphenyl)sulfonylamino]benzoic acid (CID 174494242) is 4-(chloromethyl)-2-[(4-phenylmethoxyphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 4-(chloromethyl)-2-[(4-phenylmethoxyphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 4-(chloromethyl)-2-[(4-phenylmethoxyphenyl)sulfonylamino]benzoic acid is O=C(O)c1ccc(CCl)cc1NS(=O)(=O)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 4-(chloromethyl)-2-[(4-phenylmethoxyphenyl)sulfonylamino]benzoic acid?
The InChIKey is UMNNVMCUPSGYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO5S/c22-13-16-6-11-19(21(24)25)20(12-16)23-29(26,27)18-9-7-17(8-10-18)28-14-15-4-2-1-3-5-15/h1-12,23H,13-14H2,(H,24,25).
What are the key properties of 4-(chloromethyl)-2-[(4-phenylmethoxyphenyl)sulfonylamino]benzoic acid?
4-(chloromethyl)-2-[(4-phenylmethoxyphenyl)sulfonylamino]benzoic acid has a molecular weight of 431.90 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-[(4-phenylmethoxyphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 174494242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).