1-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)methanesulfonamide

C10H11ClN2O2S2 — CID 55244865

IUPAC1-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)methanesulfonamide
SMILESCc1cc(C)c2nc(NS(=O)(=O)CCl)sc2c1
InChIInChI=1S/C10H11ClN2O2S2/c1-6-3-7(2)9-8(4-6)16-10(12-9)13-17(14,15)5-11/h3-4H,5H2,1-2H3,(H,12,13)
InChIKeyFMMVYOMXRGEGFA-UHFFFAOYSA-N
MW290.80 g/mol
LogP2.85
Rot. Bonds3

About 1-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)methanesulfonamide

1-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)methanesulfonamide (PubChem CID 55244865) has the molecular formula C10H11ClN2O2S2 and a molecular weight of 290.80 g/mol. Its IUPAC name is 1-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)methanesulfonamide.

Molecular Properties

Compound Name1-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)methanesulfonamide
PubChem CID55244865
Molecular FormulaC10H11ClN2O2S2
Molecular Weight290.80 g/mol
Exact Mass290.00
IUPAC Name1-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)methanesulfonamide
SMILESCc1cc(C)c2nc(NS(=O)(=O)CCl)sc2c1
InChIInChI=1S/C10H11ClN2O2S2/c1-6-3-7(2)9-8(4-6)16-10(12-9)13-17(14,15)5-11/h3-4H,5H2,1-2H3,(H,12,13)
InChIKeyFMMVYOMXRGEGFA-UHFFFAOYSA-N
XLogP2.85
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.80
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)methanesulfonamide?
The IUPAC name of 1-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)methanesulfonamide (CID 55244865) is 1-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)methanesulfonamide.
What is the SMILES notation for 1-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)methanesulfonamide?
The canonical SMILES for 1-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)methanesulfonamide is Cc1cc(C)c2nc(NS(=O)(=O)CCl)sc2c1.
What is the InChIKey of 1-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)methanesulfonamide?
The InChIKey is FMMVYOMXRGEGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O2S2/c1-6-3-7(2)9-8(4-6)16-10(12-9)13-17(14,15)5-11/h3-4H,5H2,1-2H3,(H,12,13).
What are the key properties of 1-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)methanesulfonamide?
1-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)methanesulfonamide has a molecular weight of 290.80 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)methanesulfonamide is sourced from PubChem (CID 55244865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).