6-[2-[5-[6-(2-amino-1,3-benzothiazol-4-yl)-3-[2-[5-[6-(2-amino-1,3-benzothiazol-4-yl)-3-(1-fluoro-2-hydroxyethyl)-2-sulfamoylphenyl]tetrazol-2-yl]oxyethyl]-2-sulfamoylphenyl]tetrazol-2-yl]oxyethyl]-3-quinolin-5-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide

C50H41FN20O9S5 — CID 130238545

IUPAC6-[2-[5-[6-(2-amino-1,3-benzothiazol-4-yl)-3-[2-[5-[6-(2-amino-1,3-benzothiazol-4-yl)-3-(1-fluoro-2-hydroxyethyl)-2-sulfamoylphenyl]tetrazol-2-yl]oxyethyl]-2-sulfamoylphenyl]tetrazol-2-yl]oxyethyl]-3-quinolin-5-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNc1nc2c(-c3ccc(CCOn4nnc(-c5c(-c6cccc7sc(N)nc67)ccc(C(F)CO)c5S(N)(=O)=O)n4)c(S(N)(=O)=O)c3-c3nnn(OCCc4ccc(-c5cccc6ncccc56)c(-c5nn[nH]n5)c4S(N)(=O)=O)n3)cccc2s1
InChIInChI=1S/C50H41FN20O9S5/c51-34(23-72)33-17-16-30(32-7-3-11-37-42(32)59-50(53)82-37)40(45(33)85(56,77)78)48-63-69-71(65-48)80-22-19-25-13-15-29(31-6-2-10-36-41(31)58-49(52)81-36)39(44(25)84(55,75)76)47-62-68-70(64-47)79-21-18-24-12-14-28(26-5-1-9-35-27(26)8-4-20-57-35)38(43(24)83(54,73)74)46-60-66-67-61-46/h1-17,20,34,72H,18-19,21-23H2,(H2,52,58)(H2,53,59)(H2,54,73,74)(H2,55,75,76)(H2,56,77,78)(H,60,61,66,67)
InChIKeyMCQOWXOKASLMEE-UHFFFAOYSA-N
MW1245.34 g/mol
LogP3.39
Rot. Bonds19

About 6-[2-[5-[6-(2-amino-1,3-benzothiazol-4-yl)-3-[2-[5-[6-(2-amino-1,3-benzothiazol-4-yl)-3-(1-fluoro-2-hydroxyethyl)-2-sulfamoylphenyl]tetrazol-2-yl]oxyethyl]-2-sulfamoylphenyl]tetrazol-2-yl]oxyethyl]-3-quinolin-5-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide

6-[2-[5-[6-(2-amino-1,3-benzothiazol-4-yl)-3-[2-[5-[6-(2-amino-1,3-benzothiazol-4-yl)-3-(1-fluoro-2-hydroxyethyl)-2-sulfamoylphenyl]tetrazol-2-yl]oxyethyl]-2-sulfamoylphenyl]tetrazol-2-yl]oxyethyl]-3-quinolin-5-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide (PubChem CID 130238545) has the molecular formula C50H41FN20O9S5 and a molecular weight of 1245.34 g/mol. Its IUPAC name is 6-[2-[5-[6-(2-amino-1,3-benzothiazol-4-yl)-3-[2-[5-[6-(2-amino-1,3-benzothiazol-4-yl)-3-(1-fluoro-2-hydroxyethyl)-2-sulfamoylphenyl]tetrazol-2-yl]oxyethyl]-2-sulfamoylphenyl]tetrazol-2-yl]oxyethyl]-3-quinolin-5-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name6-[2-[5-[6-(2-amino-1,3-benzothiazol-4-yl)-3-[2-[5-[6-(2-amino-1,3-benzothiazol-4-yl)-3-(1-fluoro-2-hydroxyethyl)-2-sulfamoylphenyl]tetrazol-2-yl]oxyethyl]-2-sulfamoylphenyl]tetrazol-2-yl]oxyethyl]-3-quinolin-5-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide
PubChem CID130238545
Molecular FormulaC50H41FN20O9S5
Molecular Weight1245.34 g/mol
Exact Mass1244.20
IUPAC Name6-[2-[5-[6-(2-amino-1,3-benzothiazol-4-yl)-3-[2-[5-[6-(2-amino-1,3-benzothiazol-4-yl)-3-(1-fluoro-2-hydroxyethyl)-2-sulfamoylphenyl]tetrazol-2-yl]oxyethyl]-2-sulfamoylphenyl]tetrazol-2-yl]oxyethyl]-3-quinolin-5-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNc1nc2c(-c3ccc(CCOn4nnc(-c5c(-c6cccc7sc(N)nc67)ccc(C(F)CO)c5S(N)(=O)=O)n4)c(S(N)(=O)=O)c3-c3nnn(OCCc4ccc(-c5cccc6ncccc56)c(-c5nn[nH]n5)c4S(N)(=O)=O)n3)cccc2s1
InChIInChI=1S/C50H41FN20O9S5/c51-34(23-72)33-17-16-30(32-7-3-11-37-42(32)59-50(53)82-37)40(45(33)85(56,77)78)48-63-69-71(65-48)80-22-19-25-13-15-29(31-6-2-10-36-41(31)58-49(52)81-36)39(44(25)84(55,75)76)47-62-68-70(64-47)79-21-18-24-12-14-28(26-5-1-9-35-27(26)8-4-20-57-35)38(43(24)83(54,73)74)46-60-66-67-61-46/h1-17,20,34,72H,18-19,21-23H2,(H2,52,58)(H2,53,59)(H2,54,73,74)(H2,55,75,76)(H2,56,77,78)(H,60,61,66,67)
InChIKeyMCQOWXOKASLMEE-UHFFFAOYSA-N
XLogP3.39
TPSA451.54 Ų
H-Bond Donors7
H-Bond Acceptors27
Rotatable Bonds19
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001245.34
LogP ≤ 53.39
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1027

Analyze 6-[2-[5-[6-(2-amino-1,3-benzothiazol-4-yl)-3-[2-[5-[6-(2-amino-1,3-benzothiazol-4-yl)-3-(1-fluoro-2-hydroxyethyl)-2-sulfamoylphenyl]tetrazol-2-yl]oxyethyl]-2-sulfamoylphenyl]tetrazol-2-yl]oxyethyl]-3-quinolin-5-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[5-[6-(2-amino-1,3-benzothiazol-4-yl)-3-[2-[5-[6-(2-amino-1,3-benzothiazol-4-yl)-3-(1-fluoro-2-hydroxyethyl)-2-sulfamoylphenyl]tetrazol-2-yl]oxyethyl]-2-sulfamoylphenyl]tetrazol-2-yl]oxyethyl]-3-quinolin-5-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The IUPAC name of 6-[2-[5-[6-(2-amino-1,3-benzothiazol-4-yl)-3-[2-[5-[6-(2-amino-1,3-benzothiazol-4-yl)-3-(1-fluoro-2-hydroxyethyl)-2-sulfamoylphenyl]tetrazol-2-yl]oxyethyl]-2-sulfamoylphenyl]tetrazol-2-yl]oxyethyl]-3-quinolin-5-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide (CID 130238545) is 6-[2-[5-[6-(2-amino-1,3-benzothiazol-4-yl)-3-[2-[5-[6-(2-amino-1,3-benzothiazol-4-yl)-3-(1-fluoro-2-hydroxyethyl)-2-sulfamoylphenyl]tetrazol-2-yl]oxyethyl]-2-sulfamoylphenyl]tetrazol-2-yl]oxyethyl]-3-quinolin-5-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 6-[2-[5-[6-(2-amino-1,3-benzothiazol-4-yl)-3-[2-[5-[6-(2-amino-1,3-benzothiazol-4-yl)-3-(1-fluoro-2-hydroxyethyl)-2-sulfamoylphenyl]tetrazol-2-yl]oxyethyl]-2-sulfamoylphenyl]tetrazol-2-yl]oxyethyl]-3-quinolin-5-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The canonical SMILES for 6-[2-[5-[6-(2-amino-1,3-benzothiazol-4-yl)-3-[2-[5-[6-(2-amino-1,3-benzothiazol-4-yl)-3-(1-fluoro-2-hydroxyethyl)-2-sulfamoylphenyl]tetrazol-2-yl]oxyethyl]-2-sulfamoylphenyl]tetrazol-2-yl]oxyethyl]-3-quinolin-5-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide is Nc1nc2c(-c3ccc(CCOn4nnc(-c5c(-c6cccc7sc(N)nc67)ccc(C(F)CO)c5S(N)(=O)=O)n4)c(S(N)(=O)=O)c3-c3nnn(OCCc4ccc(-c5cccc6ncccc56)c(-c5nn[nH]n5)c4S(N)(=O)=O)n3)cccc2s1.
What is the InChIKey of 6-[2-[5-[6-(2-amino-1,3-benzothiazol-4-yl)-3-[2-[5-[6-(2-amino-1,3-benzothiazol-4-yl)-3-(1-fluoro-2-hydroxyethyl)-2-sulfamoylphenyl]tetrazol-2-yl]oxyethyl]-2-sulfamoylphenyl]tetrazol-2-yl]oxyethyl]-3-quinolin-5-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The InChIKey is MCQOWXOKASLMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H41FN20O9S5/c51-34(23-72)33-17-16-30(32-7-3-11-37-42(32)59-50(53)82-37)40(45(33)85(56,77)78)48-63-69-71(65-48)80-22-19-25-13-15-29(31-6-2-10-36-41(31)58-49(52)81-36)39(44(25)84(55,75)76)47-62-68-70(64-47)79-21-18-24-12-14-28(26-5-1-9-35-27(26)8-4-20-57-35)38(43(24)83(54,73)74)46-60-66-67-61-46/h1-17,20,34,72H,18-19,21-23H2,(H2,52,58)(H2,53,59)(H2,54,73,74)(H2,55,75,76)(H2,56,77,78)(H,60,61,66,67).
What are the key properties of 6-[2-[5-[6-(2-amino-1,3-benzothiazol-4-yl)-3-[2-[5-[6-(2-amino-1,3-benzothiazol-4-yl)-3-(1-fluoro-2-hydroxyethyl)-2-sulfamoylphenyl]tetrazol-2-yl]oxyethyl]-2-sulfamoylphenyl]tetrazol-2-yl]oxyethyl]-3-quinolin-5-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide?
6-[2-[5-[6-(2-amino-1,3-benzothiazol-4-yl)-3-[2-[5-[6-(2-amino-1,3-benzothiazol-4-yl)-3-(1-fluoro-2-hydroxyethyl)-2-sulfamoylphenyl]tetrazol-2-yl]oxyethyl]-2-sulfamoylphenyl]tetrazol-2-yl]oxyethyl]-3-quinolin-5-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide has a molecular weight of 1245.34 g/mol, XLogP of 3.39, 19 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[5-[6-(2-amino-1,3-benzothiazol-4-yl)-3-[2-[5-[6-(2-amino-1,3-benzothiazol-4-yl)-3-(1-fluoro-2-hydroxyethyl)-2-sulfamoylphenyl]tetrazol-2-yl]oxyethyl]-2-sulfamoylphenyl]tetrazol-2-yl]oxyethyl]-3-quinolin-5-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 130238545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).