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

C17H21N3O6S2 — CID 171934701

IUPAC2-[3-[[methylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]anilino]acetic acid
SMILESCS(=O)(=O)N(Cc1ccc(S(N)(=O)=O)cc1)Cc1cccc(NCC(=O)O)c1
InChIInChI=1S/C17H21N3O6S2/c1-27(23,24)20(11-13-5-7-16(8-6-13)28(18,25)26)12-14-3-2-4-15(9-14)19-10-17(21)22/h2-9,19H,10-12H2,1H3,(H,21,22)(H2,18,25,26)
InChIKeyIWLMYDRUZFJVAL-UHFFFAOYSA-N
MW427.50 g/mol
LogP0.79
Rot. Bonds9

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

2-[3-[[methylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]anilino]acetic acid (PubChem CID 171934701) has the molecular formula C17H21N3O6S2 and a molecular weight of 427.50 g/mol. Its IUPAC name is 2-[3-[[methylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[3-[[methylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]anilino]acetic acid
PubChem CID171934701
Molecular FormulaC17H21N3O6S2
Molecular Weight427.50 g/mol
Exact Mass427.09
IUPAC Name2-[3-[[methylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]anilino]acetic acid
SMILESCS(=O)(=O)N(Cc1ccc(S(N)(=O)=O)cc1)Cc1cccc(NCC(=O)O)c1
InChIInChI=1S/C17H21N3O6S2/c1-27(23,24)20(11-13-5-7-16(8-6-13)28(18,25)26)12-14-3-2-4-15(9-14)19-10-17(21)22/h2-9,19H,10-12H2,1H3,(H,21,22)(H2,18,25,26)
InChIKeyIWLMYDRUZFJVAL-UHFFFAOYSA-N
XLogP0.79
TPSA146.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[methylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]anilino]acetic acid?
The IUPAC name of 2-[3-[[methylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]anilino]acetic acid (CID 171934701) is 2-[3-[[methylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]anilino]acetic acid.
What is the SMILES notation for 2-[3-[[methylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]anilino]acetic acid?
The canonical SMILES for 2-[3-[[methylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]anilino]acetic acid is CS(=O)(=O)N(Cc1ccc(S(N)(=O)=O)cc1)Cc1cccc(NCC(=O)O)c1.
What is the InChIKey of 2-[3-[[methylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]anilino]acetic acid?
The InChIKey is IWLMYDRUZFJVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O6S2/c1-27(23,24)20(11-13-5-7-16(8-6-13)28(18,25)26)12-14-3-2-4-15(9-14)19-10-17(21)22/h2-9,19H,10-12H2,1H3,(H,21,22)(H2,18,25,26).
What are the key properties of 2-[3-[[methylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]anilino]acetic acid?
2-[3-[[methylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]anilino]acetic acid has a molecular weight of 427.50 g/mol, XLogP of 0.79, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[methylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]anilino]acetic acid is sourced from PubChem (CID 171934701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).