3-(2-amino-1,3-benzothiazol-4-yl)-6-(2-amino-2-methylpropyl)sulfonyl-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid

C44H45F3N8O9S3 — CID 135149583

IUPAC3-(2-amino-1,3-benzothiazol-4-yl)-6-(2-amino-2-methylpropyl)sulfonyl-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)CC(C)(C)N)ccc(-c3cccc4sc(N)nc34)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C42H44N8O7S3.C2HF3O2/c1-42(2,44)26-59(51,52)36-22-21-33(34-7-6-8-35-38(34)45-41(43)58-35)37(40-46-48-50(47-40)25-29-13-19-32(57-5)20-14-29)39(36)60(53,54)49(23-27-9-15-30(55-3)16-10-27)24-28-11-17-31(56-4)18-12-28;3-2(4,5)1(6)7/h6-22H,23-26,44H2,1-5H3,(H2,43,45);(H,6,7)
InChIKeyJBQMLIJAWVLECE-UHFFFAOYSA-N
MW983.09 g/mol
LogP6.81
Rot. Bonds16

About 3-(2-amino-1,3-benzothiazol-4-yl)-6-(2-amino-2-methylpropyl)sulfonyl-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid

3-(2-amino-1,3-benzothiazol-4-yl)-6-(2-amino-2-methylpropyl)sulfonyl-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 135149583) has the molecular formula C44H45F3N8O9S3 and a molecular weight of 983.09 g/mol. Its IUPAC name is 3-(2-amino-1,3-benzothiazol-4-yl)-6-(2-amino-2-methylpropyl)sulfonyl-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(2-amino-1,3-benzothiazol-4-yl)-6-(2-amino-2-methylpropyl)sulfonyl-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID135149583
Molecular FormulaC44H45F3N8O9S3
Molecular Weight983.09 g/mol
Exact Mass982.24
IUPAC Name3-(2-amino-1,3-benzothiazol-4-yl)-6-(2-amino-2-methylpropyl)sulfonyl-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)CC(C)(C)N)ccc(-c3cccc4sc(N)nc34)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C42H44N8O7S3.C2HF3O2/c1-42(2,44)26-59(51,52)36-22-21-33(34-7-6-8-35-38(34)45-41(43)58-35)37(40-46-48-50(47-40)25-29-13-19-32(57-5)20-14-29)39(36)60(53,54)49(23-27-9-15-30(55-3)16-10-27)24-28-11-17-31(56-4)18-12-28;3-2(4,5)1(6)7/h6-22H,23-26,44H2,1-5H3,(H2,43,45);(H,6,7)
InChIKeyJBQMLIJAWVLECE-UHFFFAOYSA-N
XLogP6.81
TPSA245.04 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500983.09
LogP ≤ 56.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze 3-(2-amino-1,3-benzothiazol-4-yl)-6-(2-amino-2-methylpropyl)sulfonyl-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-1,3-benzothiazol-4-yl)-6-(2-amino-2-methylpropyl)sulfonyl-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(2-amino-1,3-benzothiazol-4-yl)-6-(2-amino-2-methylpropyl)sulfonyl-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 135149583) is 3-(2-amino-1,3-benzothiazol-4-yl)-6-(2-amino-2-methylpropyl)sulfonyl-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(2-amino-1,3-benzothiazol-4-yl)-6-(2-amino-2-methylpropyl)sulfonyl-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(2-amino-1,3-benzothiazol-4-yl)-6-(2-amino-2-methylpropyl)sulfonyl-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)CC(C)(C)N)ccc(-c3cccc4sc(N)nc34)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(2-amino-1,3-benzothiazol-4-yl)-6-(2-amino-2-methylpropyl)sulfonyl-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is JBQMLIJAWVLECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44N8O7S3.C2HF3O2/c1-42(2,44)26-59(51,52)36-22-21-33(34-7-6-8-35-38(34)45-41(43)58-35)37(40-46-48-50(47-40)25-29-13-19-32(57-5)20-14-29)39(36)60(53,54)49(23-27-9-15-30(55-3)16-10-27)24-28-11-17-31(56-4)18-12-28;3-2(4,5)1(6)7/h6-22H,23-26,44H2,1-5H3,(H2,43,45);(H,6,7).
What are the key properties of 3-(2-amino-1,3-benzothiazol-4-yl)-6-(2-amino-2-methylpropyl)sulfonyl-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
3-(2-amino-1,3-benzothiazol-4-yl)-6-(2-amino-2-methylpropyl)sulfonyl-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 983.09 g/mol, XLogP of 6.81, 16 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-1,3-benzothiazol-4-yl)-6-(2-amino-2-methylpropyl)sulfonyl-N,N-bis[(4-methoxyphenyl)methyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 135149583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).