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

C18H19F2N9O4S3 — CID 135311503

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

4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(3-amino-4,4-difluorobutyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (PubChem CID 135311503) has the molecular formula C18H19F2N9O4S3 and a molecular weight of 559.61 g/mol. Its IUPAC name is 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(3-amino-4,4-difluorobutyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.

Molecular Properties

• Compound Name: 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(3-amino-4,4-difluorobutyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
• PubChem CID: 135311503
• Molecular Formula: C18H19F2N9O4S3
• Molecular Weight: 559.61 g/mol
• Exact Mass: 559.07
• IUPAC Name: 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(3-amino-4,4-difluorobutyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
• SMILES: Nc1nc2c(-c3ccc(S(=O)(=O)NCCC(N)C(F)F)c(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2s1
• InChI: InChI=1S/C18H19F2N9O4S3/c19-16(20)10(21)6-7-24-36(32,33)12-5-4-8(9-2-1-3-11-14(9)25-18(22)34-11)13(15(12)35(23,30)31)17-26-28-29-27-17/h1-5,10,16,24H,6-7,21H2,(H2,22,25)(H2,23,30,31)(H,26,27,28,29)
• InChIKey: JLNIEZHUHKZAPH-UHFFFAOYSA-N
• XLogP: 0.63
• TPSA: 225.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.61
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(3-amino-4,4-difluorobutyl)-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-difluorobutyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (CID 135311503) is 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(3-amino-4,4-difluorobutyl)-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-difluorobutyl)-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-difluorobutyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is Nc1nc2c(-c3ccc(S(=O)(=O)NCCC(N)C(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-difluorobutyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?

The InChIKey is JLNIEZHUHKZAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N9O4S3/c19-16(20)10(21)6-7-24-36(32,33)12-5-4-8(9-2-1-3-11-14(9)25-18(22)34-11)13(15(12)35(23,30)31)17-26-28-29-27-17/h1-5,10,16,24H,6-7,21H2,(H2,22,25)(H2,23,30,31)(H,26,27,28,29).

What are the key properties of 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(3-amino-4,4-difluorobutyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?

4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(3-amino-4,4-difluorobutyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide has a molecular weight of 559.61 g/mol, XLogP of 0.63, 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-4,4-difluorobutyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 135311503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).