2-[3-[[benzenesulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]anilino]acetic acid

C22H23N3O6S2 — CID 171934700

IUPAC2-[3-[[benzenesulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]anilino]acetic acid
SMILESNS(=O)(=O)c1ccc(CN(Cc2cccc(NCC(=O)O)c2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H23N3O6S2/c23-32(28,29)20-11-9-17(10-12-20)15-25(33(30,31)21-7-2-1-3-8-21)16-18-5-4-6-19(13-18)24-14-22(26)27/h1-13,24H,14-16H2,(H,26,27)(H2,23,28,29)
InChIKeyBFBINAWAQBYZMQ-UHFFFAOYSA-N
MW489.58 g/mol
LogP2.22
Rot. Bonds10

About 2-[3-[[benzenesulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]anilino]acetic acid

2-[3-[[benzenesulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]anilino]acetic acid (PubChem CID 171934700) has the molecular formula C22H23N3O6S2 and a molecular weight of 489.58 g/mol. Its IUPAC name is 2-[3-[[benzenesulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[3-[[benzenesulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]anilino]acetic acid
PubChem CID171934700
Molecular FormulaC22H23N3O6S2
Molecular Weight489.58 g/mol
Exact Mass489.10
IUPAC Name2-[3-[[benzenesulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]anilino]acetic acid
SMILESNS(=O)(=O)c1ccc(CN(Cc2cccc(NCC(=O)O)c2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H23N3O6S2/c23-32(28,29)20-11-9-17(10-12-20)15-25(33(30,31)21-7-2-1-3-8-21)16-18-5-4-6-19(13-18)24-14-22(26)27/h1-13,24H,14-16H2,(H,26,27)(H2,23,28,29)
InChIKeyBFBINAWAQBYZMQ-UHFFFAOYSA-N
XLogP2.22
TPSA146.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[benzenesulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]anilino]acetic acid?
The IUPAC name of 2-[3-[[benzenesulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]anilino]acetic acid (CID 171934700) is 2-[3-[[benzenesulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]anilino]acetic acid.
What is the SMILES notation for 2-[3-[[benzenesulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]anilino]acetic acid?
The canonical SMILES for 2-[3-[[benzenesulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]anilino]acetic acid is NS(=O)(=O)c1ccc(CN(Cc2cccc(NCC(=O)O)c2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[3-[[benzenesulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]anilino]acetic acid?
The InChIKey is BFBINAWAQBYZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6S2/c23-32(28,29)20-11-9-17(10-12-20)15-25(33(30,31)21-7-2-1-3-8-21)16-18-5-4-6-19(13-18)24-14-22(26)27/h1-13,24H,14-16H2,(H,26,27)(H2,23,28,29).
What are the key properties of 2-[3-[[benzenesulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]anilino]acetic acid?
2-[3-[[benzenesulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]anilino]acetic acid has a molecular weight of 489.58 g/mol, XLogP of 2.22, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[benzenesulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]anilino]acetic acid is sourced from PubChem (CID 171934700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).