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

C40H39N7O6S2 — CID 122687914

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

3-(2-amino-1,3-benzothiazol-4-yl)-6-(2-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide (PubChem CID 122687914) has the molecular formula C40H39N7O6S2 and a molecular weight of 777.93 g/mol. Its IUPAC name is 3-(2-amino-1,3-benzothiazol-4-yl)-6-(2-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-(2-amino-1,3-benzothiazol-4-yl)-6-(2-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide
• PubChem CID: 122687914
• Molecular Formula: C40H39N7O6S2
• Molecular Weight: 777.93 g/mol
• Exact Mass: 777.24
• IUPAC Name: 3-(2-amino-1,3-benzothiazol-4-yl)-6-(2-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(CCO)ccc(-c3cccc4sc(N)nc34)c2-c2nnnn2Cc2ccc(OC)cc2)cc1
• InChI: InChI=1S/C40H39N7O6S2/c1-51-30-14-7-26(8-15-30)23-46(24-27-9-16-31(52-2)17-10-27)55(49,50)38-29(21-22-48)13-20-33(34-5-4-6-35-37(34)42-40(41)54-35)36(38)39-43-44-45-47(39)25-28-11-18-32(53-3)19-12-28/h4-20,48H,21-25H2,1-3H3,(H2,41,42)
• InChIKey: QYHUJJBVSGMBIK-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 167.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	777.93
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of 3-(2-amino-1,3-benzothiazol-4-yl)-6-(2-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide (CID 122687914) is 3-(2-amino-1,3-benzothiazol-4-yl)-6-(2-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide.

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

The canonical SMILES for 3-(2-amino-1,3-benzothiazol-4-yl)-6-(2-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(CCO)ccc(-c3cccc4sc(N)nc34)c2-c2nnnn2Cc2ccc(OC)cc2)cc1.

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

The InChIKey is QYHUJJBVSGMBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39N7O6S2/c1-51-30-14-7-26(8-15-30)23-46(24-27-9-16-31(52-2)17-10-27)55(49,50)38-29(21-22-48)13-20-33(34-5-4-6-35-37(34)42-40(41)54-35)36(38)39-43-44-45-47(39)25-28-11-18-32(53-3)19-12-28/h4-20,48H,21-25H2,1-3H3,(H2,41,42).

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

3-(2-amino-1,3-benzothiazol-4-yl)-6-(2-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide has a molecular weight of 777.93 g/mol, XLogP of 6.20, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-amino-1,3-benzothiazol-4-yl)-6-(2-hydroxyethyl)-N,N-bis[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 122687914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).