N-[6-[bis(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-chloroacetamide

C17H24ClN3O3S2 — CID 3368893

IUPACN-[6-[bis(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-chloroacetamide
SMILESCC(C)CN(CC(C)C)S(=O)(=O)c1ccc2nc(NC(=O)CCl)sc2c1
InChIInChI=1S/C17H24ClN3O3S2/c1-11(2)9-21(10-12(3)4)26(23,24)13-5-6-14-15(7-13)25-17(19-14)20-16(22)8-18/h5-7,11-12H,8-10H2,1-4H3,(H,19,20,22)
InChIKeyFOHPVKNJZBOQGF-UHFFFAOYSA-N
MW417.98 g/mol
LogP3.78
Rot. Bonds8

About N-[6-[bis(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-chloroacetamide

N-[6-[bis(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-chloroacetamide (PubChem CID 3368893) has the molecular formula C17H24ClN3O3S2 and a molecular weight of 417.98 g/mol. Its IUPAC name is N-[6-[bis(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-chloroacetamide.

Molecular Properties

Compound NameN-[6-[bis(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-chloroacetamide
PubChem CID3368893
Molecular FormulaC17H24ClN3O3S2
Molecular Weight417.98 g/mol
Exact Mass417.09
IUPAC NameN-[6-[bis(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-chloroacetamide
SMILESCC(C)CN(CC(C)C)S(=O)(=O)c1ccc2nc(NC(=O)CCl)sc2c1
InChIInChI=1S/C17H24ClN3O3S2/c1-11(2)9-21(10-12(3)4)26(23,24)13-5-6-14-15(7-13)25-17(19-14)20-16(22)8-18/h5-7,11-12H,8-10H2,1-4H3,(H,19,20,22)
InChIKeyFOHPVKNJZBOQGF-UHFFFAOYSA-N
XLogP3.78
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.98
LogP ≤ 53.78
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

N-[6-[bis(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]acetamide
CID 3310020
N-[6-[bis(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-(4-chlorophenoxy)acetamide
CID 3551279
N-[6-[bis(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]pyridine-4-carboxamide
CID 3301503
N-[6-[bis(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-4-(dimethylamino)benzamide
CID 3310017
N-[6-[bis(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2,3-dimethoxybenzamide
CID 3622870
N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]propanamide
CID 41232987
N-[6-(dipropylsulfamoyl)-1,3-benzothiazol-2-yl]acetamide
CID 2138899
N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]octanamide
CID 5081796
N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-phenylpropanamide
CID 3472361
N-[6-(dipropylsulfamoyl)-1,3-benzothiazol-2-yl]-2-phenylacetamide
CID 3315451
N-[6-[[(2R,3S)-3-formamido-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-pyrrolidin-1-ylacetamide
CID 509640
N-(6-bromo-1,3-benzothiazol-2-yl)-2-chloroacetamide
CID 2384252

Frequently Asked Questions

What is the IUPAC name of N-[6-[bis(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-chloroacetamide?
The IUPAC name of N-[6-[bis(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-chloroacetamide (CID 3368893) is N-[6-[bis(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-chloroacetamide.
What is the SMILES notation for N-[6-[bis(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-chloroacetamide?
The canonical SMILES for N-[6-[bis(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-chloroacetamide is CC(C)CN(CC(C)C)S(=O)(=O)c1ccc2nc(NC(=O)CCl)sc2c1.
What is the InChIKey of N-[6-[bis(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-chloroacetamide?
The InChIKey is FOHPVKNJZBOQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O3S2/c1-11(2)9-21(10-12(3)4)26(23,24)13-5-6-14-15(7-13)25-17(19-14)20-16(22)8-18/h5-7,11-12H,8-10H2,1-4H3,(H,19,20,22).
What are the key properties of N-[6-[bis(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-chloroacetamide?
N-[6-[bis(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-chloroacetamide has a molecular weight of 417.98 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[bis(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-chloroacetamide is sourced from PubChem (CID 3368893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).