3-methyl-2-oxo-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)-1,3-benzothiazole-6-sulfonamide

C20H22N2O4S2 — CID 133234611

IUPAC3-methyl-2-oxo-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)-1,3-benzothiazole-6-sulfonamide
SMILESCc1ccc2c(c1)C(NS(=O)(=O)c1ccc3c(c1)sc(=O)n3C)CC(C)(C)O2
InChIInChI=1S/C20H22N2O4S2/c1-12-5-8-17-14(9-12)15(11-20(2,3)26-17)21-28(24,25)13-6-7-16-18(10-13)27-19(23)22(16)4/h5-10,15,21H,11H2,1-4H3
InChIKeyJREWKMDKSKHNIX-UHFFFAOYSA-N
MW418.54 g/mol
LogP3.49
Rot. Bonds3

About 3-methyl-2-oxo-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)-1,3-benzothiazole-6-sulfonamide

3-methyl-2-oxo-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)-1,3-benzothiazole-6-sulfonamide (PubChem CID 133234611) has the molecular formula C20H22N2O4S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 3-methyl-2-oxo-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name3-methyl-2-oxo-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)-1,3-benzothiazole-6-sulfonamide
PubChem CID133234611
Molecular FormulaC20H22N2O4S2
Molecular Weight418.54 g/mol
Exact Mass418.10
IUPAC Name3-methyl-2-oxo-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)-1,3-benzothiazole-6-sulfonamide
SMILESCc1ccc2c(c1)C(NS(=O)(=O)c1ccc3c(c1)sc(=O)n3C)CC(C)(C)O2
InChIInChI=1S/C20H22N2O4S2/c1-12-5-8-17-14(9-12)15(11-20(2,3)26-17)21-28(24,25)13-6-7-16-18(10-13)27-19(23)22(16)4/h5-10,15,21H,11H2,1-4H3
InChIKeyJREWKMDKSKHNIX-UHFFFAOYSA-N
XLogP3.49
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-methyl-2-oxo-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)-1,3-benzothiazole-6-sulfonamide with MolForge

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Related Compounds

N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100720962
2-oxo-3-propan-2-yl-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)-1,3-benzothiazole-6-sulfonamide
CID 133207586
3-benzyl-N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100743312
N-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100738359
3-ethyl-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 133230821
6-methoxy-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)naphthalene-2-sulfonamide
CID 133161889
N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100727751
N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-fluorobenzenesulfonamide
CID 70398433
1-methyl-N-[(4R)-2,2,6-trimethyl-3,4-dihydrochromen-4-yl]piperidine-4-carboxamide
CID 99970758
3-methyl-N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100720731
4-pyrrolidin-1-ylsulfonyl-N-[(4S)-2,2,6-trimethyl-3,4-dihydrochromen-4-yl]benzamide
CID 100682281
3-methyl-2-oxo-1,3-benzothiazole-6-sulfonic acid
CID 3149145

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-oxo-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 3-methyl-2-oxo-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)-1,3-benzothiazole-6-sulfonamide (CID 133234611) is 3-methyl-2-oxo-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 3-methyl-2-oxo-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 3-methyl-2-oxo-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)-1,3-benzothiazole-6-sulfonamide is Cc1ccc2c(c1)C(NS(=O)(=O)c1ccc3c(c1)sc(=O)n3C)CC(C)(C)O2.
What is the InChIKey of 3-methyl-2-oxo-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)-1,3-benzothiazole-6-sulfonamide?
The InChIKey is JREWKMDKSKHNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S2/c1-12-5-8-17-14(9-12)15(11-20(2,3)26-17)21-28(24,25)13-6-7-16-18(10-13)27-19(23)22(16)4/h5-10,15,21H,11H2,1-4H3.
What are the key properties of 3-methyl-2-oxo-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)-1,3-benzothiazole-6-sulfonamide?
3-methyl-2-oxo-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)-1,3-benzothiazole-6-sulfonamide has a molecular weight of 418.54 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-oxo-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 133234611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).