2-[2-[amino(benzenesulfonyl)methyl]phenyl]benzoic acid

C20H17NO4S — CID 68970810

IUPAC2-[2-[amino(benzenesulfonyl)methyl]phenyl]benzoic acid
SMILESNC(c1ccccc1-c1ccccc1C(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H17NO4S/c21-19(26(24,25)14-8-2-1-3-9-14)17-12-6-4-10-15(17)16-11-5-7-13-18(16)20(22)23/h1-13,19H,21H2,(H,22,23)
InChIKeyZTCYOGSYKGDAKH-UHFFFAOYSA-N
MW367.43 g/mol
LogP3.48
Rot. Bonds5

About 2-[2-[amino(benzenesulfonyl)methyl]phenyl]benzoic acid

2-[2-[amino(benzenesulfonyl)methyl]phenyl]benzoic acid (PubChem CID 68970810) has the molecular formula C20H17NO4S and a molecular weight of 367.43 g/mol. Its IUPAC name is 2-[2-[amino(benzenesulfonyl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[amino(benzenesulfonyl)methyl]phenyl]benzoic acid
PubChem CID68970810
Molecular FormulaC20H17NO4S
Molecular Weight367.43 g/mol
Exact Mass367.09
IUPAC Name2-[2-[amino(benzenesulfonyl)methyl]phenyl]benzoic acid
SMILESNC(c1ccccc1-c1ccccc1C(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H17NO4S/c21-19(26(24,25)14-8-2-1-3-9-14)17-12-6-4-10-15(17)16-11-5-7-13-18(16)20(22)23/h1-13,19H,21H2,(H,22,23)
InChIKeyZTCYOGSYKGDAKH-UHFFFAOYSA-N
XLogP3.48
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-Benzenesulfonylamino-ethylsulfanyl)-10,11-dihydro-5H-dibenzo[a,d]cycloheptene-3-carboxylic acid
CID 10026942
11-((2-((Phenylsulfonyl)amino)ethyl)thio)-6,11-dihydrodibenzo(b,e)thiepin-2-carboxylic acid
CID 10050461
5-(2-Benzenesulfonylamino-ethylsulfanyl)-5H-dibenzo[a,d]cycloheptene-3-carboxylic acid
CID 10478975
3-[(2-Benzenesulfonylamino-ethylsulfanyl)-phenyl-methyl]-benzoic acid
CID 10455224
2-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethylsulfanyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylic acid
CID 14724128
2-[2-[[(4-Fluorophenyl)sulfonylamino]methyl]phenyl]benzoic acid
CID 23442961
2-[2-[[(3-Fluorophenyl)sulfonylamino]methyl]phenyl]benzoic acid
CID 23443002
2-Methyl-5-[2-[4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]ethylsulfamoyl]benzoic acid
CID 60059134
4-[[[2-[(2-Fluorophenyl)methyl]phenyl]sulfonylamino]methyl]benzoic acid
CID 67190120
4-[[[2-[(3-Fluorophenyl)methyl]phenyl]sulfonylamino]methyl]benzoic acid
CID 67190398
4-[[[2-[(4-Fluorophenyl)methyl]phenyl]sulfonylamino]methyl]benzoic acid
CID 67191470
2-[2-[Amino-(4-fluorophenyl)sulfonylmethyl]phenyl]benzoic acid
CID 68968616

Frequently Asked Questions

What is the IUPAC name of 2-[2-[amino(benzenesulfonyl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[2-[amino(benzenesulfonyl)methyl]phenyl]benzoic acid (CID 68970810) is 2-[2-[amino(benzenesulfonyl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[2-[amino(benzenesulfonyl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[2-[amino(benzenesulfonyl)methyl]phenyl]benzoic acid is NC(c1ccccc1-c1ccccc1C(=O)O)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[2-[amino(benzenesulfonyl)methyl]phenyl]benzoic acid?
The InChIKey is ZTCYOGSYKGDAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4S/c21-19(26(24,25)14-8-2-1-3-9-14)17-12-6-4-10-15(17)16-11-5-7-13-18(16)20(22)23/h1-13,19H,21H2,(H,22,23).
What are the key properties of 2-[2-[amino(benzenesulfonyl)methyl]phenyl]benzoic acid?
2-[2-[amino(benzenesulfonyl)methyl]phenyl]benzoic acid has a molecular weight of 367.43 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[amino(benzenesulfonyl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 68970810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).