6-(2-aminoethylsulfonyl)-3-[2-amino-7-(trifluoromethyl)-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide

C17H15F3N8O4S3 — CID 135150197

IUPAC6-(2-aminoethylsulfonyl)-3-[2-amino-7-(trifluoromethyl)-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNCCS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)c3sc(N)nc23)c(-c2nn[nH]n2)c1S(N)(=O)=O
InChIInChI=1S/C17H15F3N8O4S3/c18-17(19,20)9-3-1-8(12-13(9)33-16(22)24-12)7-2-4-10(34(29,30)6-5-21)14(35(23,31)32)11(7)15-25-27-28-26-15/h1-4H,5-6,21H2,(H2,22,24)(H2,23,31,32)(H,25,26,27,28)
InChIKeyDETKZWOGFVMQBJ-UHFFFAOYSA-N
MW548.55 g/mol
LogP1.12
Rot. Bonds6

About 6-(2-aminoethylsulfonyl)-3-[2-amino-7-(trifluoromethyl)-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide

6-(2-aminoethylsulfonyl)-3-[2-amino-7-(trifluoromethyl)-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide (PubChem CID 135150197) has the molecular formula C17H15F3N8O4S3 and a molecular weight of 548.55 g/mol. Its IUPAC name is 6-(2-aminoethylsulfonyl)-3-[2-amino-7-(trifluoromethyl)-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name6-(2-aminoethylsulfonyl)-3-[2-amino-7-(trifluoromethyl)-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
PubChem CID135150197
Molecular FormulaC17H15F3N8O4S3
Molecular Weight548.55 g/mol
Exact Mass548.03
IUPAC Name6-(2-aminoethylsulfonyl)-3-[2-amino-7-(trifluoromethyl)-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNCCS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)c3sc(N)nc23)c(-c2nn[nH]n2)c1S(N)(=O)=O
InChIInChI=1S/C17H15F3N8O4S3/c18-17(19,20)9-3-1-8(12-13(9)33-16(22)24-12)7-2-4-10(34(29,30)6-5-21)14(35(23,31)32)11(7)15-25-27-28-26-15/h1-4H,5-6,21H2,(H2,22,24)(H2,23,31,32)(H,25,26,27,28)
InChIKeyDETKZWOGFVMQBJ-UHFFFAOYSA-N
XLogP1.12
TPSA213.69 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.55
LogP ≤ 51.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 6-(2-aminoethylsulfonyl)-3-[2-amino-7-(trifluoromethyl)-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The IUPAC name of 6-(2-aminoethylsulfonyl)-3-[2-amino-7-(trifluoromethyl)-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide (CID 135150197) is 6-(2-aminoethylsulfonyl)-3-[2-amino-7-(trifluoromethyl)-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 6-(2-aminoethylsulfonyl)-3-[2-amino-7-(trifluoromethyl)-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The canonical SMILES for 6-(2-aminoethylsulfonyl)-3-[2-amino-7-(trifluoromethyl)-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide is NCCS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)c3sc(N)nc23)c(-c2nn[nH]n2)c1S(N)(=O)=O.
What is the InChIKey of 6-(2-aminoethylsulfonyl)-3-[2-amino-7-(trifluoromethyl)-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The InChIKey is DETKZWOGFVMQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N8O4S3/c18-17(19,20)9-3-1-8(12-13(9)33-16(22)24-12)7-2-4-10(34(29,30)6-5-21)14(35(23,31)32)11(7)15-25-27-28-26-15/h1-4H,5-6,21H2,(H2,22,24)(H2,23,31,32)(H,25,26,27,28).
What are the key properties of 6-(2-aminoethylsulfonyl)-3-[2-amino-7-(trifluoromethyl)-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
6-(2-aminoethylsulfonyl)-3-[2-amino-7-(trifluoromethyl)-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide has a molecular weight of 548.55 g/mol, XLogP of 1.12, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminoethylsulfonyl)-3-[2-amino-7-(trifluoromethyl)-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 135150197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).