3-chloro-2-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)propane-1-sulfonamide

C12H15ClN2O2S3 — CID 79585484

IUPAC3-chloro-2-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)propane-1-sulfonamide
SMILESCSc1nc2ccc(NS(=O)(=O)CC(C)CCl)cc2s1
InChIInChI=1S/C12H15ClN2O2S3/c1-8(6-13)7-20(16,17)15-9-3-4-10-11(5-9)19-12(14-10)18-2/h3-5,8,15H,6-7H2,1-2H3
InChIKeyLBZZPBWKFDTMNC-UHFFFAOYSA-N
MW350.92 g/mol
LogP3.63
Rot. Bonds6

About 3-chloro-2-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)propane-1-sulfonamide

3-chloro-2-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)propane-1-sulfonamide (PubChem CID 79585484) has the molecular formula C12H15ClN2O2S3 and a molecular weight of 350.92 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)propane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-2-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)propane-1-sulfonamide
PubChem CID79585484
Molecular FormulaC12H15ClN2O2S3
Molecular Weight350.92 g/mol
Exact Mass350.00
IUPAC Name3-chloro-2-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)propane-1-sulfonamide
SMILESCSc1nc2ccc(NS(=O)(=O)CC(C)CCl)cc2s1
InChIInChI=1S/C12H15ClN2O2S3/c1-8(6-13)7-20(16,17)15-9-3-4-10-11(5-9)19-12(14-10)18-2/h3-5,8,15H,6-7H2,1-2H3
InChIKeyLBZZPBWKFDTMNC-UHFFFAOYSA-N
XLogP3.63
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.92
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloro-6-fluorophenyl)-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)methanesulfonamide
CID 50839680
3,5-difluoro-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 50840016
3-chloro-2-methyl-N-(2-methyl-3H-benzimidazol-5-yl)propane-1-sulfonamide
CID 79586209
N-(3-methylbutan-2-yl)-2-methylsulfanyl-1,3-benzothiazol-6-amine
CID 43682794
1-(3,5-difluorophenyl)-N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)methanesulfonamide
CID 50839709
3-chloro-N-(3-fluoro-4-methylphenyl)-2-methylpropane-1-sulfonamide
CID 79585638
N-(2,2-dimethoxyethyl)-2-methylsulfanyl-1,3-benzothiazol-6-amine
CID 55233662
N-(1-methoxypropan-2-yl)-2-methylsulfanyl-1,3-benzothiazol-6-amine
CID 62535066
2-methylsulfanyl-N-octan-2-yl-1,3-benzothiazol-6-amine
CID 63426863
2-methylsulfanyl-N-pentyl-1,3-benzothiazol-6-amine
CID 43228519
N-butan-2-yl-2-[[6-(ethylsulfonylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 71843191
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2-propan-2-yloxyacetamide
CID 47411212

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)propane-1-sulfonamide?
The IUPAC name of 3-chloro-2-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)propane-1-sulfonamide (CID 79585484) is 3-chloro-2-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)propane-1-sulfonamide.
What is the SMILES notation for 3-chloro-2-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)propane-1-sulfonamide?
The canonical SMILES for 3-chloro-2-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)propane-1-sulfonamide is CSc1nc2ccc(NS(=O)(=O)CC(C)CCl)cc2s1.
What is the InChIKey of 3-chloro-2-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)propane-1-sulfonamide?
The InChIKey is LBZZPBWKFDTMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2S3/c1-8(6-13)7-20(16,17)15-9-3-4-10-11(5-9)19-12(14-10)18-2/h3-5,8,15H,6-7H2,1-2H3.
What are the key properties of 3-chloro-2-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)propane-1-sulfonamide?
3-chloro-2-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)propane-1-sulfonamide has a molecular weight of 350.92 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)propane-1-sulfonamide is sourced from PubChem (CID 79585484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).