2,2-dimethyl-N-[2-(2-methylpropylsulfonyl)-1,3-benzothiazol-6-yl]butanamide

C17H24N2O3S2 — CID 50840238

IUPAC2,2-dimethyl-N-[2-(2-methylpropylsulfonyl)-1,3-benzothiazol-6-yl]butanamide
SMILESCCC(C)(C)C(=O)Nc1ccc2nc(S(=O)(=O)CC(C)C)sc2c1
InChIInChI=1S/C17H24N2O3S2/c1-6-17(4,5)15(20)18-12-7-8-13-14(9-12)23-16(19-13)24(21,22)10-11(2)3/h7-9,11H,6,10H2,1-5H3,(H,18,20)
InChIKeyBJBDOQOKSABADM-UHFFFAOYSA-N
MW368.52 g/mol
LogP4.10
Rot. Bonds6

About 2,2-dimethyl-N-[2-(2-methylpropylsulfonyl)-1,3-benzothiazol-6-yl]butanamide

2,2-dimethyl-N-[2-(2-methylpropylsulfonyl)-1,3-benzothiazol-6-yl]butanamide (PubChem CID 50840238) has the molecular formula C17H24N2O3S2 and a molecular weight of 368.52 g/mol. Its IUPAC name is 2,2-dimethyl-N-[2-(2-methylpropylsulfonyl)-1,3-benzothiazol-6-yl]butanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[2-(2-methylpropylsulfonyl)-1,3-benzothiazol-6-yl]butanamide
PubChem CID50840238
Molecular FormulaC17H24N2O3S2
Molecular Weight368.52 g/mol
Exact Mass368.12
IUPAC Name2,2-dimethyl-N-[2-(2-methylpropylsulfonyl)-1,3-benzothiazol-6-yl]butanamide
SMILESCCC(C)(C)C(=O)Nc1ccc2nc(S(=O)(=O)CC(C)C)sc2c1
InChIInChI=1S/C17H24N2O3S2/c1-6-17(4,5)15(20)18-12-7-8-13-14(9-12)23-16(19-13)24(21,22)10-11(2)3/h7-9,11H,6,10H2,1-5H3,(H,18,20)
InChIKeyBJBDOQOKSABADM-UHFFFAOYSA-N
XLogP4.10
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-fluorophenoxy)-N-[2-(2-methylpropylsulfonyl)-1,3-benzothiazol-6-yl]acetamide
CID 50840032
1-butan-2-yl-3-(2-propylsulfonyl-1,3-benzothiazol-6-yl)urea
CID 71843046
1-(2-methoxyethyl)-3-(2-propylsulfonyl-1,3-benzothiazol-6-yl)urea
CID 71843044
1-(3-methylphenyl)-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea
CID 83287784
1-(2,5-difluorophenyl)-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea
CID 83280696
1-benzyl-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea
CID 71843036
1-(3-fluoro-4-methylphenyl)-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea
CID 83288085
2-amino-2-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)pentanamide;hydrochloride
CID 119677119
3-[(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)amino]propane-1,2-diol
CID 168595171
1-(2-methylphenyl)-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea
CID 83289324
1-(2,6-difluorophenyl)-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea
CID 71843039
2-[[(2-butylsulfonyl-1,3-benzothiazol-6-yl)amino]methylidene]propanedinitrile
CID 168544251

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[2-(2-methylpropylsulfonyl)-1,3-benzothiazol-6-yl]butanamide?
The IUPAC name of 2,2-dimethyl-N-[2-(2-methylpropylsulfonyl)-1,3-benzothiazol-6-yl]butanamide (CID 50840238) is 2,2-dimethyl-N-[2-(2-methylpropylsulfonyl)-1,3-benzothiazol-6-yl]butanamide.
What is the SMILES notation for 2,2-dimethyl-N-[2-(2-methylpropylsulfonyl)-1,3-benzothiazol-6-yl]butanamide?
The canonical SMILES for 2,2-dimethyl-N-[2-(2-methylpropylsulfonyl)-1,3-benzothiazol-6-yl]butanamide is CCC(C)(C)C(=O)Nc1ccc2nc(S(=O)(=O)CC(C)C)sc2c1.
What is the InChIKey of 2,2-dimethyl-N-[2-(2-methylpropylsulfonyl)-1,3-benzothiazol-6-yl]butanamide?
The InChIKey is BJBDOQOKSABADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S2/c1-6-17(4,5)15(20)18-12-7-8-13-14(9-12)23-16(19-13)24(21,22)10-11(2)3/h7-9,11H,6,10H2,1-5H3,(H,18,20).
What are the key properties of 2,2-dimethyl-N-[2-(2-methylpropylsulfonyl)-1,3-benzothiazol-6-yl]butanamide?
2,2-dimethyl-N-[2-(2-methylpropylsulfonyl)-1,3-benzothiazol-6-yl]butanamide has a molecular weight of 368.52 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[2-(2-methylpropylsulfonyl)-1,3-benzothiazol-6-yl]butanamide is sourced from PubChem (CID 50840238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).