N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propane-1-sulfonamide

C11H14N2O4S3 — CID 110757005

IUPACN-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1
InChIInChI=1S/C11H14N2O4S3/c1-3-6-20(16,17)13-11-12-9-5-4-8(19(2,14)15)7-10(9)18-11/h4-5,7H,3,6H2,1-2H3,(H,12,13)
InChIKeyJCLQCTGWHXOWHL-UHFFFAOYSA-N
MW334.44 g/mol
LogP1.85
Rot. Bonds5

About N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propane-1-sulfonamide

N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propane-1-sulfonamide (PubChem CID 110757005) has the molecular formula C11H14N2O4S3 and a molecular weight of 334.44 g/mol. Its IUPAC name is N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propane-1-sulfonamide.

Molecular Properties

Compound NameN-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propane-1-sulfonamide
PubChem CID110757005
Molecular FormulaC11H14N2O4S3
Molecular Weight334.44 g/mol
Exact Mass334.01
IUPAC NameN-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1
InChIInChI=1S/C11H14N2O4S3/c1-3-6-20(16,17)13-11-12-9-5-4-8(19(2,14)15)7-10(9)18-11/h4-5,7H,3,6H2,1-2H3,(H,12,13)
InChIKeyJCLQCTGWHXOWHL-UHFFFAOYSA-N
XLogP1.85
TPSA93.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-ethoxy-1,3-benzothiazol-2-yl)propane-1-sulfonamide
CID 60640590
N-(1,3-benzothiazol-2-yl)propane-1-sulfonamide
CID 60640584
2,4,5-trimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 35764710
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)decanamide
CID 4674921
2-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pentanamide
CID 3145091
4-butoxy-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 3591335
(2S)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-phenylbutanamide
CID 1273299
N-[(3-methylphenyl)methyl]-6-methylsulfonyl-1,3-benzothiazol-2-amine
CID 110827391
4-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)butane-1-sulfonamide
CID 116814837
2-(4-bromophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 2059533
6-methylsulfonyl-1,3-benzothiazol-2-amine;hydrochloride
CID 53433226
N-(1,3-benzothiazol-2-yl)ethanesulfonamide
CID 1228177

Frequently Asked Questions

What is the IUPAC name of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propane-1-sulfonamide?
The IUPAC name of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propane-1-sulfonamide (CID 110757005) is N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propane-1-sulfonamide.
What is the SMILES notation for N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propane-1-sulfonamide?
The canonical SMILES for N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propane-1-sulfonamide is CCCS(=O)(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1.
What is the InChIKey of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propane-1-sulfonamide?
The InChIKey is JCLQCTGWHXOWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4S3/c1-3-6-20(16,17)13-11-12-9-5-4-8(19(2,14)15)7-10(9)18-11/h4-5,7H,3,6H2,1-2H3,(H,12,13).
What are the key properties of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propane-1-sulfonamide?
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propane-1-sulfonamide has a molecular weight of 334.44 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propane-1-sulfonamide is sourced from PubChem (CID 110757005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).