6-(1-fluoro-2-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]-3-[2-[(4-methoxyphenyl)methylamino]-1,3-benzothiazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide

C48H46FN7O7S2 — CID 122687785

About 6-(1-fluoro-2-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]-3-[2-[(4-methoxyphenyl)methylamino]-1,3-benzothiazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide

6-(1-fluoro-2-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]-3-[2-[(4-methoxyphenyl)methylamino]-1,3-benzothiazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide (PubChem CID 122687785) has the molecular formula C48H46FN7O7S2 and a molecular weight of 916.07 g/mol. Its IUPAC name is 6-(1-fluoro-2-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]-3-[2-[(4-methoxyphenyl)methylamino]-1,3-benzothiazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 6-(1-fluoro-2-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]-3-[2-[(4-methoxyphenyl)methylamino]-1,3-benzothiazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide
• PubChem CID: 122687785
• Molecular Formula: C48H46FN7O7S2
• Molecular Weight: 916.07 g/mol
• Exact Mass: 915.29
• IUPAC Name: 6-(1-fluoro-2-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]-3-[2-[(4-methoxyphenyl)methylamino]-1,3-benzothiazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide
• SMILES: COc1ccc(CNc2nc3c(-c4ccc(C(F)CO)c(S(=O)(=O)N(Cc5ccc(OC)cc5)Cc5ccc(OC)cc5)c4-c4nnnn4Cc4ccc(OC)cc4)cccc3s2)cc1
• InChI: InChI=1S/C48H46FN7O7S2/c1-60-35-16-8-31(9-17-35)26-50-48-51-45-40(6-5-7-43(45)64-48)39-24-25-41(42(49)30-57)46(44(39)47-52-53-54-56(47)29-34-14-22-38(63-4)23-15-34)65(58,59)55(27-32-10-18-36(61-2)19-11-32)28-33-12-20-37(62-3)21-13-33/h5-25,42,57H,26-30H2,1-4H3,(H,50,51)
• InChIKey: XQDRWNBMUJJOHH-UHFFFAOYSA-N
• XLogP: 8.71
• TPSA: 163.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	916.07
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 6-(1-fluoro-2-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]-3-[2-[(4-methoxyphenyl)methylamino]-1,3-benzothiazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide?

The IUPAC name of 6-(1-fluoro-2-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]-3-[2-[(4-methoxyphenyl)methylamino]-1,3-benzothiazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide (CID 122687785) is 6-(1-fluoro-2-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]-3-[2-[(4-methoxyphenyl)methylamino]-1,3-benzothiazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide.

What is the SMILES notation for 6-(1-fluoro-2-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]-3-[2-[(4-methoxyphenyl)methylamino]-1,3-benzothiazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide?

The canonical SMILES for 6-(1-fluoro-2-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]-3-[2-[(4-methoxyphenyl)methylamino]-1,3-benzothiazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide is COc1ccc(CNc2nc3c(-c4ccc(C(F)CO)c(S(=O)(=O)N(Cc5ccc(OC)cc5)Cc5ccc(OC)cc5)c4-c4nnnn4Cc4ccc(OC)cc4)cccc3s2)cc1.

What is the InChIKey of 6-(1-fluoro-2-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]-3-[2-[(4-methoxyphenyl)methylamino]-1,3-benzothiazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide?

The InChIKey is XQDRWNBMUJJOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H46FN7O7S2/c1-60-35-16-8-31(9-17-35)26-50-48-51-45-40(6-5-7-43(45)64-48)39-24-25-41(42(49)30-57)46(44(39)47-52-53-54-56(47)29-34-14-22-38(63-4)23-15-34)65(58,59)55(27-32-10-18-36(61-2)19-11-32)28-33-12-20-37(62-3)21-13-33/h5-25,42,57H,26-30H2,1-4H3,(H,50,51).

What are the key properties of 6-(1-fluoro-2-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]-3-[2-[(4-methoxyphenyl)methylamino]-1,3-benzothiazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide?

6-(1-fluoro-2-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]-3-[2-[(4-methoxyphenyl)methylamino]-1,3-benzothiazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide has a molecular weight of 916.07 g/mol, XLogP of 8.71, 19 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1-fluoro-2-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]-3-[2-[(4-methoxyphenyl)methylamino]-1,3-benzothiazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 122687785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).