2-[methyl-[[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]acetic acid

C17H18N6O4S — CID 118266555

IUPAC2-[methyl-[[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]acetic acid
SMILESCN(CC(=O)O)Cc1ccc(-c2cccc(S(N)(=O)=O)c2-c2nn[nH]n2)cc1
InChIInChI=1S/C17H18N6O4S/c1-23(10-15(24)25)9-11-5-7-12(8-6-11)13-3-2-4-14(28(18,26)27)16(13)17-19-21-22-20-17/h2-8H,9-10H2,1H3,(H,24,25)(H2,18,26,27)(H,19,20,21,22)
InChIKeyQUMBBXOBPIFTKQ-UHFFFAOYSA-N
MW402.44 g/mol
LogP0.70
Rot. Bonds7

About 2-[methyl-[[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]acetic acid

2-[methyl-[[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]acetic acid (PubChem CID 118266555) has the molecular formula C17H18N6O4S and a molecular weight of 402.44 g/mol. Its IUPAC name is 2-[methyl-[[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]acetic acid
PubChem CID118266555
Molecular FormulaC17H18N6O4S
Molecular Weight402.44 g/mol
Exact Mass402.11
IUPAC Name2-[methyl-[[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]acetic acid
SMILESCN(CC(=O)O)Cc1ccc(-c2cccc(S(N)(=O)=O)c2-c2nn[nH]n2)cc1
InChIInChI=1S/C17H18N6O4S/c1-23(10-15(24)25)9-11-5-7-12(8-6-11)13-3-2-4-14(28(18,26)27)16(13)17-19-21-22-20-17/h2-8H,9-10H2,1H3,(H,24,25)(H2,18,26,27)(H,19,20,21,22)
InChIKeyQUMBBXOBPIFTKQ-UHFFFAOYSA-N
XLogP0.70
TPSA155.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]butanoic acid
CID 118266609
2-(2H-tetrazol-5-yl)-3-[4-(2H-tetrazol-5-yl)phenyl]benzenesulfonamide
CID 122687798
3-[4-(3-aminopropyl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 118266200
3-(6-methoxy-3-pyridinyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 118266069
3-(4-methylphenyl)-2-(2H-tetrazol-5-yl)benzenesulfonic acid
CID 171351889
3-[4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 118265970
2-(2H-tetrazol-5-yl)-3-[4-[[1-(3H-1,2,4-triazol-5-yl)ethylamino]methyl]phenyl]benzenesulfonamide
CID 122694310
2-(2H-tetrazol-5-yl)-3-[4-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenyl]benzenesulfonamide
CID 118265928
5-[4-(hydroxymethyl)phenyl]-4-(2H-tetrazol-5-yl)pyridine-3-sulfonamide
CID 118257448
3-quinolin-6-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 118266312
3-(1H-indazol-5-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 118266110
3-imidazo[1,2-a]pyridin-6-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 118266109

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]acetic acid (CID 118266555) is 2-[methyl-[[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]acetic acid is CN(CC(=O)O)Cc1ccc(-c2cccc(S(N)(=O)=O)c2-c2nn[nH]n2)cc1.
What is the InChIKey of 2-[methyl-[[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]acetic acid?
The InChIKey is QUMBBXOBPIFTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O4S/c1-23(10-15(24)25)9-11-5-7-12(8-6-11)13-3-2-4-14(28(18,26)27)16(13)17-19-21-22-20-17/h2-8H,9-10H2,1H3,(H,24,25)(H2,18,26,27)(H,19,20,21,22).
What are the key properties of 2-[methyl-[[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]acetic acid?
2-[methyl-[[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]acetic acid has a molecular weight of 402.44 g/mol, XLogP of 0.70, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 118266555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).