2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-methylsulfonylhexanamide

C14H17ClN2O3S3 — CID 71451339

IUPAC2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-methylsulfonylhexanamide
SMILESCCCCC(Sc1nc2cc(Cl)ccc2s1)C(=O)NS(C)(=O)=O
InChIInChI=1S/C14H17ClN2O3S3/c1-3-4-5-12(13(18)17-23(2,19)20)22-14-16-10-8-9(15)6-7-11(10)21-14/h6-8,12H,3-5H2,1-2H3,(H,17,18)
InChIKeyMWWZXPUSIUYFHL-UHFFFAOYSA-N
MW392.96 g/mol
LogP3.68
Rot. Bonds7

About 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-methylsulfonylhexanamide

2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-methylsulfonylhexanamide (PubChem CID 71451339) has the molecular formula C14H17ClN2O3S3 and a molecular weight of 392.96 g/mol. Its IUPAC name is 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-methylsulfonylhexanamide.

Molecular Properties

Compound Name2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-methylsulfonylhexanamide
PubChem CID71451339
Molecular FormulaC14H17ClN2O3S3
Molecular Weight392.96 g/mol
Exact Mass392.01
IUPAC Name2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-methylsulfonylhexanamide
SMILESCCCCC(Sc1nc2cc(Cl)ccc2s1)C(=O)NS(C)(=O)=O
InChIInChI=1S/C14H17ClN2O3S3/c1-3-4-5-12(13(18)17-23(2,19)20)22-14-16-10-8-9(15)6-7-11(10)21-14/h6-8,12H,3-5H2,1-2H3,(H,17,18)
InChIKeyMWWZXPUSIUYFHL-UHFFFAOYSA-N
XLogP3.68
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.96
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-methylsulfonylhexanamide?
The IUPAC name of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-methylsulfonylhexanamide (CID 71451339) is 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-methylsulfonylhexanamide.
What is the SMILES notation for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-methylsulfonylhexanamide?
The canonical SMILES for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-methylsulfonylhexanamide is CCCCC(Sc1nc2cc(Cl)ccc2s1)C(=O)NS(C)(=O)=O.
What is the InChIKey of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-methylsulfonylhexanamide?
The InChIKey is MWWZXPUSIUYFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3S3/c1-3-4-5-12(13(18)17-23(2,19)20)22-14-16-10-8-9(15)6-7-11(10)21-14/h6-8,12H,3-5H2,1-2H3,(H,17,18).
What are the key properties of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-methylsulfonylhexanamide?
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-methylsulfonylhexanamide has a molecular weight of 392.96 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-methylsulfonylhexanamide is sourced from PubChem (CID 71451339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).