N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-methoxybenzenesulfonamide

C16H18N2O4S2 — CID 1080693

IUPACN-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C16H18N2O4S2/c1-16(2)8-12-14(13(19)9-16)23-15(17-12)18-24(20,21)11-6-4-10(22-3)5-7-11/h4-7H,8-9H2,1-3H3,(H,17,18)
InChIKeyINTYUKVDELPOTC-UHFFFAOYSA-N
MW366.46 g/mol
LogP3.11
Rot. Bonds4

About N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-methoxybenzenesulfonamide

N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-methoxybenzenesulfonamide (PubChem CID 1080693) has the molecular formula C16H18N2O4S2 and a molecular weight of 366.46 g/mol. Its IUPAC name is N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-methoxybenzenesulfonamide
PubChem CID1080693
Molecular FormulaC16H18N2O4S2
Molecular Weight366.46 g/mol
Exact Mass366.07
IUPAC NameN-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C16H18N2O4S2/c1-16(2)8-12-14(13(19)9-16)23-15(17-12)18-24(20,21)11-6-4-10(22-3)5-7-11/h4-7H,8-9H2,1-3H3,(H,17,18)
InChIKeyINTYUKVDELPOTC-UHFFFAOYSA-N
XLogP3.11
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-methoxybenzenesulfonamide?
The IUPAC name of N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-methoxybenzenesulfonamide (CID 1080693) is N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-methoxybenzenesulfonamide?
The canonical SMILES for N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)cc1.
What is the InChIKey of N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-methoxybenzenesulfonamide?
The InChIKey is INTYUKVDELPOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S2/c1-16(2)8-12-14(13(19)9-16)23-15(17-12)18-24(20,21)11-6-4-10(22-3)5-7-11/h4-7H,8-9H2,1-3H3,(H,17,18).
What are the key properties of N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-methoxybenzenesulfonamide?
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-methoxybenzenesulfonamide has a molecular weight of 366.46 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-methoxybenzenesulfonamide is sourced from PubChem (CID 1080693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).