4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[3-(dimethylamino)-2,2-difluoropropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

C19H21F2N9O4S3 — CID 135311248

About 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[3-(dimethylamino)-2,2-difluoropropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[3-(dimethylamino)-2,2-difluoropropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (PubChem CID 135311248) has the molecular formula C19H21F2N9O4S3 and a molecular weight of 573.63 g/mol. Its IUPAC name is 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[3-(dimethylamino)-2,2-difluoropropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.

Molecular Properties

• Compound Name: 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[3-(dimethylamino)-2,2-difluoropropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
• PubChem CID: 135311248
• Molecular Formula: C19H21F2N9O4S3
• Molecular Weight: 573.63 g/mol
• Exact Mass: 573.08
• IUPAC Name: 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[3-(dimethylamino)-2,2-difluoropropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
• SMILES: CN(C)CC(F)(F)CNS(=O)(=O)c1ccc(-c2cccc3sc(N)nc23)c(-c2nn[nH]n2)c1S(N)(=O)=O
• InChI: InChI=1S/C19H21F2N9O4S3/c1-30(2)9-19(20,21)8-24-37(33,34)13-7-6-10(11-4-3-5-12-15(11)25-18(22)35-12)14(16(13)36(23,31)32)17-26-28-29-27-17/h3-7,24H,8-9H2,1-2H3,(H2,22,25)(H2,23,31,32)(H,26,27,28,29)
• InChIKey: UXNGUTOGQXUODT-UHFFFAOYSA-N
• XLogP: 0.85
• TPSA: 202.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.63
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	4
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-(dimethylamino)-2,2-difluoropropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?

The IUPAC name of 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[3-(dimethylamino)-2,2-difluoropropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (CID 135311248) is 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[3-(dimethylamino)-2,2-difluoropropyl]-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-(dimethylamino)-2,2-difluoropropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?

The canonical SMILES for 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[3-(dimethylamino)-2,2-difluoropropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is CN(C)CC(F)(F)CNS(=O)(=O)c1ccc(-c2cccc3sc(N)nc23)c(-c2nn[nH]n2)c1S(N)(=O)=O.

What is the InChIKey of 4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[3-(dimethylamino)-2,2-difluoropropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?

The InChIKey is UXNGUTOGQXUODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N9O4S3/c1-30(2)9-19(20,21)8-24-37(33,34)13-7-6-10(11-4-3-5-12-15(11)25-18(22)35-12)14(16(13)36(23,31)32)17-26-28-29-27-17/h3-7,24H,8-9H2,1-2H3,(H2,22,25)(H2,23,31,32)(H,26,27,28,29).

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

4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[3-(dimethylamino)-2,2-difluoropropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide has a molecular weight of 573.63 g/mol, XLogP of 0.85, 9 rotatable bonds, 4 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-(dimethylamino)-2,2-difluoropropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 135311248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).