2-amino-N-(5-chloro-1,3-benzothiazol-4-yl)-4-methylsulfonylbutanamide

C12H14ClN3O3S2 — CID 43699874

IUPAC2-amino-N-(5-chloro-1,3-benzothiazol-4-yl)-4-methylsulfonylbutanamide
SMILESCS(=O)(=O)CCC(N)C(=O)Nc1c(Cl)ccc2scnc12
InChIInChI=1S/C12H14ClN3O3S2/c1-21(18,19)5-4-8(14)12(17)16-10-7(13)2-3-9-11(10)15-6-20-9/h2-3,6,8H,4-5,14H2,1H3,(H,16,17)
InChIKeyJBNQLDZAUFGSSF-UHFFFAOYSA-N
MW347.85 g/mol
LogP1.65
Rot. Bonds5

About 2-amino-N-(5-chloro-1,3-benzothiazol-4-yl)-4-methylsulfonylbutanamide

2-amino-N-(5-chloro-1,3-benzothiazol-4-yl)-4-methylsulfonylbutanamide (PubChem CID 43699874) has the molecular formula C12H14ClN3O3S2 and a molecular weight of 347.85 g/mol. Its IUPAC name is 2-amino-N-(5-chloro-1,3-benzothiazol-4-yl)-4-methylsulfonylbutanamide.

Molecular Properties

Compound Name2-amino-N-(5-chloro-1,3-benzothiazol-4-yl)-4-methylsulfonylbutanamide
PubChem CID43699874
Molecular FormulaC12H14ClN3O3S2
Molecular Weight347.85 g/mol
Exact Mass347.02
IUPAC Name2-amino-N-(5-chloro-1,3-benzothiazol-4-yl)-4-methylsulfonylbutanamide
SMILESCS(=O)(=O)CCC(N)C(=O)Nc1c(Cl)ccc2scnc12
InChIInChI=1S/C12H14ClN3O3S2/c1-21(18,19)5-4-8(14)12(17)16-10-7(13)2-3-9-11(10)15-6-20-9/h2-3,6,8H,4-5,14H2,1H3,(H,16,17)
InChIKeyJBNQLDZAUFGSSF-UHFFFAOYSA-N
XLogP1.65
TPSA102.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(5-chloro-1,3-benzothiazol-4-yl)-4-methylsulfonylbutanamide?
The IUPAC name of 2-amino-N-(5-chloro-1,3-benzothiazol-4-yl)-4-methylsulfonylbutanamide (CID 43699874) is 2-amino-N-(5-chloro-1,3-benzothiazol-4-yl)-4-methylsulfonylbutanamide.
What is the SMILES notation for 2-amino-N-(5-chloro-1,3-benzothiazol-4-yl)-4-methylsulfonylbutanamide?
The canonical SMILES for 2-amino-N-(5-chloro-1,3-benzothiazol-4-yl)-4-methylsulfonylbutanamide is CS(=O)(=O)CCC(N)C(=O)Nc1c(Cl)ccc2scnc12.
What is the InChIKey of 2-amino-N-(5-chloro-1,3-benzothiazol-4-yl)-4-methylsulfonylbutanamide?
The InChIKey is JBNQLDZAUFGSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O3S2/c1-21(18,19)5-4-8(14)12(17)16-10-7(13)2-3-9-11(10)15-6-20-9/h2-3,6,8H,4-5,14H2,1H3,(H,16,17).
What are the key properties of 2-amino-N-(5-chloro-1,3-benzothiazol-4-yl)-4-methylsulfonylbutanamide?
2-amino-N-(5-chloro-1,3-benzothiazol-4-yl)-4-methylsulfonylbutanamide has a molecular weight of 347.85 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(5-chloro-1,3-benzothiazol-4-yl)-4-methylsulfonylbutanamide is sourced from PubChem (CID 43699874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).