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

C45H38F3N7O7S3 — CID 135149519

IUPAC3-(2-amino-1,3-benzothiazol-4-yl)-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-[3-(trifluoromethyl)phenyl]sulfonylbenzenesulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)c3cccc(C(F)(F)F)c3)ccc(-c3cccc4sc(N)nc34)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C45H38F3N7O7S3/c1-60-32-16-10-28(11-17-32)25-54(26-29-12-18-33(61-2)19-13-29)65(58,59)42-39(64(56,57)35-7-4-6-31(24-35)45(46,47)48)23-22-36(37-8-5-9-38-41(37)50-44(49)63-38)40(42)43-51-53-55(52-43)27-30-14-20-34(62-3)21-15-30/h4-24H,25-27H2,1-3H3,(H2,49,50)
InChIKeyZUMYOSBKRSVDJG-UHFFFAOYSA-N
MW942.04 g/mol
LogP8.52
Rot. Bonds15

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

3-(2-amino-1,3-benzothiazol-4-yl)-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-[3-(trifluoromethyl)phenyl]sulfonylbenzenesulfonamide (PubChem CID 135149519) has the molecular formula C45H38F3N7O7S3 and a molecular weight of 942.04 g/mol. Its IUPAC name is 3-(2-amino-1,3-benzothiazol-4-yl)-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-[3-(trifluoromethyl)phenyl]sulfonylbenzenesulfonamide.

Molecular Properties

Compound Name3-(2-amino-1,3-benzothiazol-4-yl)-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-[3-(trifluoromethyl)phenyl]sulfonylbenzenesulfonamide
PubChem CID135149519
Molecular FormulaC45H38F3N7O7S3
Molecular Weight942.04 g/mol
Exact Mass941.19
IUPAC Name3-(2-amino-1,3-benzothiazol-4-yl)-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-[3-(trifluoromethyl)phenyl]sulfonylbenzenesulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)c3cccc(C(F)(F)F)c3)ccc(-c3cccc4sc(N)nc34)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C45H38F3N7O7S3/c1-60-32-16-10-28(11-17-32)25-54(26-29-12-18-33(61-2)19-13-29)65(58,59)42-39(64(56,57)35-7-4-6-31(24-35)45(46,47)48)23-22-36(37-8-5-9-38-41(37)50-44(49)63-38)40(42)43-51-53-55(52-43)27-30-14-20-34(62-3)21-15-30/h4-24H,25-27H2,1-3H3,(H2,49,50)
InChIKeyZUMYOSBKRSVDJG-UHFFFAOYSA-N
XLogP8.52
TPSA181.72 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500942.04
LogP ≤ 58.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-1,3-benzothiazol-4-yl)-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-[3-(trifluoromethyl)phenyl]sulfonylbenzenesulfonamide?
The IUPAC name of 3-(2-amino-1,3-benzothiazol-4-yl)-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-[3-(trifluoromethyl)phenyl]sulfonylbenzenesulfonamide (CID 135149519) is 3-(2-amino-1,3-benzothiazol-4-yl)-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-[3-(trifluoromethyl)phenyl]sulfonylbenzenesulfonamide.
What is the SMILES notation for 3-(2-amino-1,3-benzothiazol-4-yl)-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-[3-(trifluoromethyl)phenyl]sulfonylbenzenesulfonamide?
The canonical SMILES for 3-(2-amino-1,3-benzothiazol-4-yl)-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-[3-(trifluoromethyl)phenyl]sulfonylbenzenesulfonamide is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)c3cccc(C(F)(F)F)c3)ccc(-c3cccc4sc(N)nc34)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1.
What is the InChIKey of 3-(2-amino-1,3-benzothiazol-4-yl)-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-[3-(trifluoromethyl)phenyl]sulfonylbenzenesulfonamide?
The InChIKey is ZUMYOSBKRSVDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H38F3N7O7S3/c1-60-32-16-10-28(11-17-32)25-54(26-29-12-18-33(61-2)19-13-29)65(58,59)42-39(64(56,57)35-7-4-6-31(24-35)45(46,47)48)23-22-36(37-8-5-9-38-41(37)50-44(49)63-38)40(42)43-51-53-55(52-43)27-30-14-20-34(62-3)21-15-30/h4-24H,25-27H2,1-3H3,(H2,49,50).
What are the key properties of 3-(2-amino-1,3-benzothiazol-4-yl)-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-[3-(trifluoromethyl)phenyl]sulfonylbenzenesulfonamide?
3-(2-amino-1,3-benzothiazol-4-yl)-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-[3-(trifluoromethyl)phenyl]sulfonylbenzenesulfonamide has a molecular weight of 942.04 g/mol, XLogP of 8.52, 15 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-1,3-benzothiazol-4-yl)-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-[3-(trifluoromethyl)phenyl]sulfonylbenzenesulfonamide is sourced from PubChem (CID 135149519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).