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

C18H20FN9O4S3 — CID 135310824

IUPAC4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(3-amino-4-fluorobutyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
SMILESNc1nc2c(-c3ccc(S(=O)(=O)NCCC(N)CF)c(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2s1
InChIInChI=1S/C18H20FN9O4S3/c19-8-9(20)6-7-23-35(31,32)13-5-4-10(11-2-1-3-12-15(11)24-18(21)33-12)14(16(13)34(22,29)30)17-25-27-28-26-17/h1-5,9,23H,6-8,20H2,(H2,21,24)(H2,22,29,30)(H,25,26,27,28)
InChIKeyBISGIJSGDZBCJT-UHFFFAOYSA-N
MW541.62 g/mol
LogP0.34
Rot. Bonds9

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

4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(3-amino-4-fluorobutyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (PubChem CID 135310824) has the molecular formula C18H20FN9O4S3 and a molecular weight of 541.62 g/mol. Its IUPAC name is 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(3-amino-4-fluorobutyl)-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-fluorobutyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
PubChem CID135310824
Molecular FormulaC18H20FN9O4S3
Molecular Weight541.62 g/mol
Exact Mass541.08
IUPAC Name4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(3-amino-4-fluorobutyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
SMILESNc1nc2c(-c3ccc(S(=O)(=O)NCCC(N)CF)c(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2s1
InChIInChI=1S/C18H20FN9O4S3/c19-8-9(20)6-7-23-35(31,32)13-5-4-10(11-2-1-3-12-15(11)24-18(21)33-12)14(16(13)34(22,29)30)17-25-27-28-26-17/h1-5,9,23H,6-8,20H2,(H2,21,24)(H2,22,29,30)(H,25,26,27,28)
InChIKeyBISGIJSGDZBCJT-UHFFFAOYSA-N
XLogP0.34
TPSA225.72 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.62
LogP ≤ 50.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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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-fluorobutyl)-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-fluorobutyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (CID 135310824) is 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(3-amino-4-fluorobutyl)-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-fluorobutyl)-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-fluorobutyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is Nc1nc2c(-c3ccc(S(=O)(=O)NCCC(N)CF)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-fluorobutyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The InChIKey is BISGIJSGDZBCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN9O4S3/c19-8-9(20)6-7-23-35(31,32)13-5-4-10(11-2-1-3-12-15(11)24-18(21)33-12)14(16(13)34(22,29)30)17-25-27-28-26-17/h1-5,9,23H,6-8,20H2,(H2,21,24)(H2,22,29,30)(H,25,26,27,28).
What are the key properties of 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(3-amino-4-fluorobutyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(3-amino-4-fluorobutyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide has a molecular weight of 541.62 g/mol, XLogP of 0.34, 9 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-fluorobutyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 135310824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).