4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(3-amino-4,4,4-trifluorobutyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

C18H18F3N9O4S3 — CID 135310985

IUPAC4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(3-amino-4,4,4-trifluorobutyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
SMILESNc1nc2c(-c3ccc(S(=O)(=O)NCCC(N)C(F)(F)F)c(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2s1
InChIInChI=1S/C18H18F3N9O4S3/c19-18(20,21)12(22)6-7-25-37(33,34)11-5-4-8(9-2-1-3-10-14(9)26-17(23)35-10)13(15(11)36(24,31)32)16-27-29-30-28-16/h1-5,12,25H,6-7,22H2,(H2,23,26)(H2,24,31,32)(H,27,28,29,30)
InChIKeyYAFPNJUNYYCEJF-UHFFFAOYSA-N
MW577.60 g/mol
LogP0.93
Rot. Bonds8

About 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(3-amino-4,4,4-trifluorobutyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(3-amino-4,4,4-trifluorobutyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (PubChem CID 135310985) has the molecular formula C18H18F3N9O4S3 and a molecular weight of 577.60 g/mol. Its IUPAC name is 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(3-amino-4,4,4-trifluorobutyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.

Molecular Properties

Compound Name4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(3-amino-4,4,4-trifluorobutyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
PubChem CID135310985
Molecular FormulaC18H18F3N9O4S3
Molecular Weight577.60 g/mol
Exact Mass577.06
IUPAC Name4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(3-amino-4,4,4-trifluorobutyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
SMILESNc1nc2c(-c3ccc(S(=O)(=O)NCCC(N)C(F)(F)F)c(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2s1
InChIInChI=1S/C18H18F3N9O4S3/c19-18(20,21)12(22)6-7-25-37(33,34)11-5-4-8(9-2-1-3-10-14(9)26-17(23)35-10)13(15(11)36(24,31)32)16-27-29-30-28-16/h1-5,12,25H,6-7,22H2,(H2,23,26)(H2,24,31,32)(H,27,28,29,30)
InChIKeyYAFPNJUNYYCEJF-UHFFFAOYSA-N
XLogP0.93
TPSA225.72 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.60
LogP ≤ 50.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(3-amino-4,4,4-trifluorobutyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(3-amino-4,4,4-trifluorobutyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The IUPAC name of 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(3-amino-4,4,4-trifluorobutyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (CID 135310985) is 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(3-amino-4,4,4-trifluorobutyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.
What is the SMILES notation for 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(3-amino-4,4,4-trifluorobutyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The canonical SMILES for 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(3-amino-4,4,4-trifluorobutyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is Nc1nc2c(-c3ccc(S(=O)(=O)NCCC(N)C(F)(F)F)c(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2s1.
What is the InChIKey of 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(3-amino-4,4,4-trifluorobutyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The InChIKey is YAFPNJUNYYCEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N9O4S3/c19-18(20,21)12(22)6-7-25-37(33,34)11-5-4-8(9-2-1-3-10-14(9)26-17(23)35-10)13(15(11)36(24,31)32)16-27-29-30-28-16/h1-5,12,25H,6-7,22H2,(H2,23,26)(H2,24,31,32)(H,27,28,29,30).
What are the key properties of 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(3-amino-4,4,4-trifluorobutyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(3-amino-4,4,4-trifluorobutyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide has a molecular weight of 577.60 g/mol, XLogP of 0.93, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(3-amino-4,4,4-trifluorobutyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 135310985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).