2-[4-[2-amino-1-(2,2,2-trifluoroethyl)benzimidazol-4-yl]-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylethylcarbamic acid

C43H42F3N9O9S2 — CID 135149658

IUPAC2-[4-[2-amino-1-(2,2,2-trifluoroethyl)benzimidazol-4-yl]-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylethylcarbamic acid
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)CCNC(=O)O)ccc(-c3cccc4c3nc(N)n4CC(F)(F)F)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C43H42F3N9O9S2/c1-62-30-13-7-27(8-14-30)23-53(24-28-9-15-31(63-2)16-10-28)66(60,61)39-36(65(58,59)22-21-48-42(56)57)20-19-33(34-5-4-6-35-38(34)49-41(47)54(35)26-43(44,45)46)37(39)40-50-52-55(51-40)25-29-11-17-32(64-3)18-12-29/h4-20,48H,21-26H2,1-3H3,(H2,47,49)(H,56,57)
InChIKeyQYKNGCSLVIXIMV-UHFFFAOYSA-N
MW949.99 g/mol
LogP6.01
Rot. Bonds18

About 2-[4-[2-amino-1-(2,2,2-trifluoroethyl)benzimidazol-4-yl]-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylethylcarbamic acid

2-[4-[2-amino-1-(2,2,2-trifluoroethyl)benzimidazol-4-yl]-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylethylcarbamic acid (PubChem CID 135149658) has the molecular formula C43H42F3N9O9S2 and a molecular weight of 949.99 g/mol. Its IUPAC name is 2-[4-[2-amino-1-(2,2,2-trifluoroethyl)benzimidazol-4-yl]-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylethylcarbamic acid.

Molecular Properties

Compound Name2-[4-[2-amino-1-(2,2,2-trifluoroethyl)benzimidazol-4-yl]-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylethylcarbamic acid
PubChem CID135149658
Molecular FormulaC43H42F3N9O9S2
Molecular Weight949.99 g/mol
Exact Mass949.25
IUPAC Name2-[4-[2-amino-1-(2,2,2-trifluoroethyl)benzimidazol-4-yl]-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylethylcarbamic acid
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)CCNC(=O)O)ccc(-c3cccc4c3nc(N)n4CC(F)(F)F)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C43H42F3N9O9S2/c1-62-30-13-7-27(8-14-30)23-53(24-28-9-15-31(63-2)16-10-28)66(60,61)39-36(65(58,59)22-21-48-42(56)57)20-19-33(34-5-4-6-35-38(34)49-41(47)54(35)26-43(44,45)46)37(39)40-50-52-55(51-40)25-29-11-17-32(64-3)18-12-29/h4-20,48H,21-26H2,1-3H3,(H2,47,49)(H,56,57)
InChIKeyQYKNGCSLVIXIMV-UHFFFAOYSA-N
XLogP6.01
TPSA235.98 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500949.99
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze 2-[4-[2-amino-1-(2,2,2-trifluoroethyl)benzimidazol-4-yl]-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylethylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-amino-1-(2,2,2-trifluoroethyl)benzimidazol-4-yl]-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylethylcarbamic acid?
The IUPAC name of 2-[4-[2-amino-1-(2,2,2-trifluoroethyl)benzimidazol-4-yl]-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylethylcarbamic acid (CID 135149658) is 2-[4-[2-amino-1-(2,2,2-trifluoroethyl)benzimidazol-4-yl]-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylethylcarbamic acid.
What is the SMILES notation for 2-[4-[2-amino-1-(2,2,2-trifluoroethyl)benzimidazol-4-yl]-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylethylcarbamic acid?
The canonical SMILES for 2-[4-[2-amino-1-(2,2,2-trifluoroethyl)benzimidazol-4-yl]-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylethylcarbamic acid is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)CCNC(=O)O)ccc(-c3cccc4c3nc(N)n4CC(F)(F)F)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1.
What is the InChIKey of 2-[4-[2-amino-1-(2,2,2-trifluoroethyl)benzimidazol-4-yl]-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylethylcarbamic acid?
The InChIKey is QYKNGCSLVIXIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H42F3N9O9S2/c1-62-30-13-7-27(8-14-30)23-53(24-28-9-15-31(63-2)16-10-28)66(60,61)39-36(65(58,59)22-21-48-42(56)57)20-19-33(34-5-4-6-35-38(34)49-41(47)54(35)26-43(44,45)46)37(39)40-50-52-55(51-40)25-29-11-17-32(64-3)18-12-29/h4-20,48H,21-26H2,1-3H3,(H2,47,49)(H,56,57).
What are the key properties of 2-[4-[2-amino-1-(2,2,2-trifluoroethyl)benzimidazol-4-yl]-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylethylcarbamic acid?
2-[4-[2-amino-1-(2,2,2-trifluoroethyl)benzimidazol-4-yl]-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylethylcarbamic acid has a molecular weight of 949.99 g/mol, XLogP of 6.01, 18 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-amino-1-(2,2,2-trifluoroethyl)benzimidazol-4-yl]-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylethylcarbamic acid is sourced from PubChem (CID 135149658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).