3-methylsulfonyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide

C18H18N2O3S2 — CID 7267158

IUPAC3-methylsulfonyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
SMILESCC(C)c1ccc2nc(NC(=O)c3cccc(S(C)(=O)=O)c3)sc2c1
InChIInChI=1S/C18H18N2O3S2/c1-11(2)12-7-8-15-16(10-12)24-18(19-15)20-17(21)13-5-4-6-14(9-13)25(3,22)23/h4-11H,1-3H3,(H,19,20,21)
InChIKeyOLBNBUOZAPACMR-UHFFFAOYSA-N
MW374.49 g/mol
LogP4.08
Rot. Bonds4

About 3-methylsulfonyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide

3-methylsulfonyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 7267158) has the molecular formula C18H18N2O3S2 and a molecular weight of 374.49 g/mol. Its IUPAC name is 3-methylsulfonyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-methylsulfonyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
PubChem CID7267158
Molecular FormulaC18H18N2O3S2
Molecular Weight374.49 g/mol
Exact Mass374.08
IUPAC Name3-methylsulfonyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
SMILESCC(C)c1ccc2nc(NC(=O)c3cccc(S(C)(=O)=O)c3)sc2c1
InChIInChI=1S/C18H18N2O3S2/c1-11(2)12-7-8-15-16(10-12)24-18(19-15)20-17(21)13-5-4-6-14(9-13)25(3,22)23/h4-11H,1-3H3,(H,19,20,21)
InChIKeyOLBNBUOZAPACMR-UHFFFAOYSA-N
XLogP4.08
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5,6-difluoro-1,3-benzothiazol-2-yl)-3-methylsulfonylbenzamide
CID 47086370
3-phenoxy-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 41235422
4-tert-butyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 41235419
3-methylsulfonyl-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]benzamide
CID 7565619
N-(6-methyl-1,3-benzothiazol-2-yl)-3-(propan-2-ylsulfamoyl)benzamide
CID 35983333
1-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-oxopyridine-4-carboxamide
CID 55573922
3-ethoxy-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 2971147
4-cyano-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 7202790
N-(6-butan-2-yl-1,3-benzothiazol-2-yl)-3-fluorobenzamide
CID 53269170
methyl 2-[(4-propan-2-ylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17128804
4-[(4-fluorophenyl)sulfonylamino]-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 121044601
4-[(4-chlorophenyl)sulfonylamino]-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 121045055

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 3-methylsulfonyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide (CID 7267158) is 3-methylsulfonyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 3-methylsulfonyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 3-methylsulfonyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide is CC(C)c1ccc2nc(NC(=O)c3cccc(S(C)(=O)=O)c3)sc2c1.
What is the InChIKey of 3-methylsulfonyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is OLBNBUOZAPACMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S2/c1-11(2)12-7-8-15-16(10-12)24-18(19-15)20-17(21)13-5-4-6-14(9-13)25(3,22)23/h4-11H,1-3H3,(H,19,20,21).
What are the key properties of 3-methylsulfonyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide?
3-methylsulfonyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 374.49 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 7267158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).