3-[[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]butanoic acid

C18H20N6O4S — CID 118266609

IUPAC3-[[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]butanoic acid
SMILESCC(CC(=O)O)NCc1ccc(-c2cccc(S(N)(=O)=O)c2-c2nn[nH]n2)cc1
InChIInChI=1S/C18H20N6O4S/c1-11(9-16(25)26)20-10-12-5-7-13(8-6-12)14-3-2-4-15(29(19,27)28)17(14)18-21-23-24-22-18/h2-8,11,20H,9-10H2,1H3,(H,25,26)(H2,19,27,28)(H,21,22,23,24)
InChIKeyWGIIKSDGTDBXIY-UHFFFAOYSA-N
MW416.46 g/mol
LogP1.13
Rot. Bonds8

About 3-[[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]butanoic acid

3-[[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]butanoic acid (PubChem CID 118266609) has the molecular formula C18H20N6O4S and a molecular weight of 416.46 g/mol. Its IUPAC name is 3-[[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]butanoic acid.

Molecular Properties

Compound Name3-[[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]butanoic acid
PubChem CID118266609
Molecular FormulaC18H20N6O4S
Molecular Weight416.46 g/mol
Exact Mass416.13
IUPAC Name3-[[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]butanoic acid
SMILESCC(CC(=O)O)NCc1ccc(-c2cccc(S(N)(=O)=O)c2-c2nn[nH]n2)cc1
InChIInChI=1S/C18H20N6O4S/c1-11(9-16(25)26)20-10-12-5-7-13(8-6-12)14-3-2-4-15(29(19,27)28)17(14)18-21-23-24-22-18/h2-8,11,20H,9-10H2,1H3,(H,25,26)(H2,19,27,28)(H,21,22,23,24)
InChIKeyWGIIKSDGTDBXIY-UHFFFAOYSA-N
XLogP1.13
TPSA163.95 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 51.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-[[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]butanoic acid with MolForge

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Related Compounds

2-[methyl-[[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]acetic acid
CID 118266555
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-(2H-tetrazol-5-yl)phenyl]benzenesulfonamide
CID 122687798
3-[4-(3-aminopropyl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 118266200
3-pyridin-4-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 171344422
2-(2H-tetrazol-5-yl)-3-[4-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenyl]benzenesulfonamide
CID 118265928
3-(6-methoxy-3-pyridinyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 118266069
(2S)-3-methyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]butanoic acid
CID 10315945
3-[4-[[2-(1,2-dihydroimidazol-3-yl)ethylamino]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 130230586
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
3-quinolin-6-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 118266312

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]butanoic acid?
The IUPAC name of 3-[[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]butanoic acid (CID 118266609) is 3-[[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]butanoic acid.
What is the SMILES notation for 3-[[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]butanoic acid?
The canonical SMILES for 3-[[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]butanoic acid is CC(CC(=O)O)NCc1ccc(-c2cccc(S(N)(=O)=O)c2-c2nn[nH]n2)cc1.
What is the InChIKey of 3-[[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]butanoic acid?
The InChIKey is WGIIKSDGTDBXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O4S/c1-11(9-16(25)26)20-10-12-5-7-13(8-6-12)14-3-2-4-15(29(19,27)28)17(14)18-21-23-24-22-18/h2-8,11,20H,9-10H2,1H3,(H,25,26)(H2,19,27,28)(H,21,22,23,24).
What are the key properties of 3-[[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]butanoic acid?
3-[[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]butanoic acid has a molecular weight of 416.46 g/mol, XLogP of 1.13, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]butanoic acid is sourced from PubChem (CID 118266609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).