3-[2-(aminomethyl)-1,3-benzothiazol-4-yl]-6-propylsulfonyl-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide

C19H20N6O4S3 — CID 157349190

IUPAC3-[2-(aminomethyl)-1,3-benzothiazol-4-yl]-6-propylsulfonyl-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide
SMILESCCCS(=O)(=O)c1ccc(-c2cccc3sc(CN)nc23)c(C2=NCN=N2)c1S(N)(=O)=O
InChIInChI=1S/C19H20N6O4S3/c1-2-8-31(26,27)14-7-6-11(12-4-3-5-13-17(12)24-15(9-20)30-13)16(18(14)32(21,28)29)19-22-10-23-25-19/h3-7H,2,8-10,20H2,1H3,(H2,21,28,29)
InChIKeySOIHBYAFTNWJRJ-UHFFFAOYSA-N
MW492.61 g/mol
LogP2.42
Rot. Bonds7

About 3-[2-(aminomethyl)-1,3-benzothiazol-4-yl]-6-propylsulfonyl-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide

3-[2-(aminomethyl)-1,3-benzothiazol-4-yl]-6-propylsulfonyl-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide (PubChem CID 157349190) has the molecular formula C19H20N6O4S3 and a molecular weight of 492.61 g/mol. Its IUPAC name is 3-[2-(aminomethyl)-1,3-benzothiazol-4-yl]-6-propylsulfonyl-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-[2-(aminomethyl)-1,3-benzothiazol-4-yl]-6-propylsulfonyl-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide
PubChem CID157349190
Molecular FormulaC19H20N6O4S3
Molecular Weight492.61 g/mol
Exact Mass492.07
IUPAC Name3-[2-(aminomethyl)-1,3-benzothiazol-4-yl]-6-propylsulfonyl-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide
SMILESCCCS(=O)(=O)c1ccc(-c2cccc3sc(CN)nc23)c(C2=NCN=N2)c1S(N)(=O)=O
InChIInChI=1S/C19H20N6O4S3/c1-2-8-31(26,27)14-7-6-11(12-4-3-5-13-17(12)24-15(9-20)30-13)16(18(14)32(21,28)29)19-22-10-23-25-19/h3-7H,2,8-10,20H2,1H3,(H2,21,28,29)
InChIKeySOIHBYAFTNWJRJ-UHFFFAOYSA-N
XLogP2.42
TPSA170.29 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(aminomethyl)-1,3-benzothiazol-4-yl]-6-propylsulfonyl-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-[2-(aminomethyl)-1,3-benzothiazol-4-yl]-6-propylsulfonyl-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide (CID 157349190) is 3-[2-(aminomethyl)-1,3-benzothiazol-4-yl]-6-propylsulfonyl-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-[2-(aminomethyl)-1,3-benzothiazol-4-yl]-6-propylsulfonyl-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-[2-(aminomethyl)-1,3-benzothiazol-4-yl]-6-propylsulfonyl-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide is CCCS(=O)(=O)c1ccc(-c2cccc3sc(CN)nc23)c(C2=NCN=N2)c1S(N)(=O)=O.
What is the InChIKey of 3-[2-(aminomethyl)-1,3-benzothiazol-4-yl]-6-propylsulfonyl-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide?
The InChIKey is SOIHBYAFTNWJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O4S3/c1-2-8-31(26,27)14-7-6-11(12-4-3-5-13-17(12)24-15(9-20)30-13)16(18(14)32(21,28)29)19-22-10-23-25-19/h3-7H,2,8-10,20H2,1H3,(H2,21,28,29).
What are the key properties of 3-[2-(aminomethyl)-1,3-benzothiazol-4-yl]-6-propylsulfonyl-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide?
3-[2-(aminomethyl)-1,3-benzothiazol-4-yl]-6-propylsulfonyl-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide has a molecular weight of 492.61 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(aminomethyl)-1,3-benzothiazol-4-yl]-6-propylsulfonyl-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 157349190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).