2-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[2-[(4-methoxyphenyl)methylamino]-1,3-benzothiazol-4-yl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-2-fluoroacetic acid

C48H44FN7O8S2 — CID 122687767

IUPAC2-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[2-[(4-methoxyphenyl)methylamino]-1,3-benzothiazol-4-yl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-2-fluoroacetic acid
SMILESCOc1ccc(CNc2nc3c(-c4ccc(C(F)C(=O)O)c(S(=O)(=O)N(Cc5ccc(OC)cc5)Cc5ccc(OC)cc5)c4-c4nnnn4Cc4ccc(OC)cc4)cccc3s2)cc1
InChIInChI=1S/C48H44FN7O8S2/c1-61-34-16-8-30(9-17-34)26-50-48-51-44-39(6-5-7-41(44)65-48)38-24-25-40(43(49)47(57)58)45(42(38)46-52-53-54-56(46)29-33-14-22-37(64-4)23-15-33)66(59,60)55(27-31-10-18-35(62-2)19-11-31)28-32-12-20-36(63-3)21-13-32/h5-25,43H,26-29H2,1-4H3,(H,50,51)(H,57,58)
InChIKeyXHHHBFJCRJQNBK-UHFFFAOYSA-N
MW930.05 g/mol
LogP8.80
Rot. Bonds19

About 2-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[2-[(4-methoxyphenyl)methylamino]-1,3-benzothiazol-4-yl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-2-fluoroacetic acid

2-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[2-[(4-methoxyphenyl)methylamino]-1,3-benzothiazol-4-yl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-2-fluoroacetic acid (PubChem CID 122687767) has the molecular formula C48H44FN7O8S2 and a molecular weight of 930.05 g/mol. Its IUPAC name is 2-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[2-[(4-methoxyphenyl)methylamino]-1,3-benzothiazol-4-yl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-2-fluoroacetic acid.

Molecular Properties

Compound Name2-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[2-[(4-methoxyphenyl)methylamino]-1,3-benzothiazol-4-yl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-2-fluoroacetic acid
PubChem CID122687767
Molecular FormulaC48H44FN7O8S2
Molecular Weight930.05 g/mol
Exact Mass929.27
IUPAC Name2-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[2-[(4-methoxyphenyl)methylamino]-1,3-benzothiazol-4-yl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-2-fluoroacetic acid
SMILESCOc1ccc(CNc2nc3c(-c4ccc(C(F)C(=O)O)c(S(=O)(=O)N(Cc5ccc(OC)cc5)Cc5ccc(OC)cc5)c4-c4nnnn4Cc4ccc(OC)cc4)cccc3s2)cc1
InChIInChI=1S/C48H44FN7O8S2/c1-61-34-16-8-30(9-17-34)26-50-48-51-44-39(6-5-7-41(44)65-48)38-24-25-40(43(49)47(57)58)45(42(38)46-52-53-54-56(46)29-33-14-22-37(64-4)23-15-33)66(59,60)55(27-31-10-18-35(62-2)19-11-31)28-32-12-20-36(63-3)21-13-32/h5-25,43H,26-29H2,1-4H3,(H,50,51)(H,57,58)
InChIKeyXHHHBFJCRJQNBK-UHFFFAOYSA-N
XLogP8.80
TPSA180.12 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500930.05
LogP ≤ 58.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 2-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[2-[(4-methoxyphenyl)methylamino]-1,3-benzothiazol-4-yl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-2-fluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[2-[(4-methoxyphenyl)methylamino]-1,3-benzothiazol-4-yl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-2-fluoroacetic acid?
The IUPAC name of 2-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[2-[(4-methoxyphenyl)methylamino]-1,3-benzothiazol-4-yl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-2-fluoroacetic acid (CID 122687767) is 2-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[2-[(4-methoxyphenyl)methylamino]-1,3-benzothiazol-4-yl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-2-fluoroacetic acid.
What is the SMILES notation for 2-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[2-[(4-methoxyphenyl)methylamino]-1,3-benzothiazol-4-yl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-2-fluoroacetic acid?
The canonical SMILES for 2-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[2-[(4-methoxyphenyl)methylamino]-1,3-benzothiazol-4-yl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-2-fluoroacetic acid is COc1ccc(CNc2nc3c(-c4ccc(C(F)C(=O)O)c(S(=O)(=O)N(Cc5ccc(OC)cc5)Cc5ccc(OC)cc5)c4-c4nnnn4Cc4ccc(OC)cc4)cccc3s2)cc1.
What is the InChIKey of 2-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[2-[(4-methoxyphenyl)methylamino]-1,3-benzothiazol-4-yl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-2-fluoroacetic acid?
The InChIKey is XHHHBFJCRJQNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H44FN7O8S2/c1-61-34-16-8-30(9-17-34)26-50-48-51-44-39(6-5-7-41(44)65-48)38-24-25-40(43(49)47(57)58)45(42(38)46-52-53-54-56(46)29-33-14-22-37(64-4)23-15-33)66(59,60)55(27-31-10-18-35(62-2)19-11-31)28-32-12-20-36(63-3)21-13-32/h5-25,43H,26-29H2,1-4H3,(H,50,51)(H,57,58).
What are the key properties of 2-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[2-[(4-methoxyphenyl)methylamino]-1,3-benzothiazol-4-yl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-2-fluoroacetic acid?
2-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[2-[(4-methoxyphenyl)methylamino]-1,3-benzothiazol-4-yl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-2-fluoroacetic acid has a molecular weight of 930.05 g/mol, XLogP of 8.80, 19 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[2-[(4-methoxyphenyl)methylamino]-1,3-benzothiazol-4-yl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-2-fluoroacetic acid is sourced from PubChem (CID 122687767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).