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

C52H52FN7O8S2 — CID 122687644

IUPACtert-butyl 2-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[2-[(4-methoxyphenyl)methylamino]-1,3-benzothiazol-4-yl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-2-fluoroacetate
SMILESCOc1ccc(CNc2nc3c(-c4ccc(C(F)C(=O)OC(C)(C)C)c(S(=O)(=O)N(Cc5ccc(OC)cc5)Cc5ccc(OC)cc5)c4-c4nnn(Cc5ccc(OC)cc5)n4)cccc3s2)cc1
InChIInChI=1S/C52H52FN7O8S2/c1-52(2,3)68-50(61)46(53)43-28-27-41(42-9-8-10-44-47(42)55-51(69-44)54-29-33-11-19-37(64-4)20-12-33)45(49-56-58-60(57-49)32-36-17-25-40(67-7)26-18-36)48(43)70(62,63)59(30-34-13-21-38(65-5)22-14-34)31-35-15-23-39(66-6)24-16-35/h8-28,46H,29-32H2,1-7H3,(H,54,55)
InChIKeyAHYHGSDHQWCRHC-UHFFFAOYSA-N
MW986.16 g/mol
LogP10.06
Rot. Bonds19

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

tert-butyl 2-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[2-[(4-methoxyphenyl)methylamino]-1,3-benzothiazol-4-yl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-2-fluoroacetate (PubChem CID 122687644) has the molecular formula C52H52FN7O8S2 and a molecular weight of 986.16 g/mol. Its IUPAC name is tert-butyl 2-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[2-[(4-methoxyphenyl)methylamino]-1,3-benzothiazol-4-yl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-2-fluoroacetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[2-[(4-methoxyphenyl)methylamino]-1,3-benzothiazol-4-yl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-2-fluoroacetate
PubChem CID122687644
Molecular FormulaC52H52FN7O8S2
Molecular Weight986.16 g/mol
Exact Mass985.33
IUPAC Nametert-butyl 2-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[2-[(4-methoxyphenyl)methylamino]-1,3-benzothiazol-4-yl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-2-fluoroacetate
SMILESCOc1ccc(CNc2nc3c(-c4ccc(C(F)C(=O)OC(C)(C)C)c(S(=O)(=O)N(Cc5ccc(OC)cc5)Cc5ccc(OC)cc5)c4-c4nnn(Cc5ccc(OC)cc5)n4)cccc3s2)cc1
InChIInChI=1S/C52H52FN7O8S2/c1-52(2,3)68-50(61)46(53)43-28-27-41(42-9-8-10-44-47(42)55-51(69-44)54-29-33-11-19-37(64-4)20-12-33)45(49-56-58-60(57-49)32-36-17-25-40(67-7)26-18-36)48(43)70(62,63)59(30-34-13-21-38(65-5)22-14-34)31-35-15-23-39(66-6)24-16-35/h8-28,46H,29-32H2,1-7H3,(H,54,55)
InChIKeyAHYHGSDHQWCRHC-UHFFFAOYSA-N
XLogP10.06
TPSA169.12 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500986.16
LogP ≤ 510.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[2-[(4-methoxyphenyl)methylamino]-1,3-benzothiazol-4-yl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-2-fluoroacetate?
The IUPAC name of tert-butyl 2-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[2-[(4-methoxyphenyl)methylamino]-1,3-benzothiazol-4-yl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-2-fluoroacetate (CID 122687644) is tert-butyl 2-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[2-[(4-methoxyphenyl)methylamino]-1,3-benzothiazol-4-yl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-2-fluoroacetate.
What is the SMILES notation for tert-butyl 2-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[2-[(4-methoxyphenyl)methylamino]-1,3-benzothiazol-4-yl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-2-fluoroacetate?
The canonical SMILES for tert-butyl 2-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[2-[(4-methoxyphenyl)methylamino]-1,3-benzothiazol-4-yl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-2-fluoroacetate is COc1ccc(CNc2nc3c(-c4ccc(C(F)C(=O)OC(C)(C)C)c(S(=O)(=O)N(Cc5ccc(OC)cc5)Cc5ccc(OC)cc5)c4-c4nnn(Cc5ccc(OC)cc5)n4)cccc3s2)cc1.
What is the InChIKey of tert-butyl 2-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[2-[(4-methoxyphenyl)methylamino]-1,3-benzothiazol-4-yl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-2-fluoroacetate?
The InChIKey is AHYHGSDHQWCRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H52FN7O8S2/c1-52(2,3)68-50(61)46(53)43-28-27-41(42-9-8-10-44-47(42)55-51(69-44)54-29-33-11-19-37(64-4)20-12-33)45(49-56-58-60(57-49)32-36-17-25-40(67-7)26-18-36)48(43)70(62,63)59(30-34-13-21-38(65-5)22-14-34)31-35-15-23-39(66-6)24-16-35/h8-28,46H,29-32H2,1-7H3,(H,54,55).
What are the key properties of tert-butyl 2-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[2-[(4-methoxyphenyl)methylamino]-1,3-benzothiazol-4-yl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-2-fluoroacetate?
tert-butyl 2-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[2-[(4-methoxyphenyl)methylamino]-1,3-benzothiazol-4-yl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-2-fluoroacetate has a molecular weight of 986.16 g/mol, XLogP of 10.06, 19 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[2-[(4-methoxyphenyl)methylamino]-1,3-benzothiazol-4-yl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-2-fluoroacetate is sourced from PubChem (CID 122687644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).