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

C22H26N2O4S2 — CID 133207586

IUPAC2-oxo-3-propan-2-yl-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(C)C)CC(C)(C)O2
InChIInChI=1S/C22H26N2O4S2/c1-13(2)24-18-8-7-15(11-20(18)29-21(24)25)30(26,27)23-17-12-22(4,5)28-19-9-6-14(3)10-16(17)19/h6-11,13,17,23H,12H2,1-5H3
InChIKeyMBDMHXQJQFULSE-UHFFFAOYSA-N
MW446.59 g/mol
LogP4.53
Rot. Bonds4

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

2-oxo-3-propan-2-yl-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)-1,3-benzothiazole-6-sulfonamide (PubChem CID 133207586) has the molecular formula C22H26N2O4S2 and a molecular weight of 446.59 g/mol. Its IUPAC name is 2-oxo-3-propan-2-yl-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name2-oxo-3-propan-2-yl-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)-1,3-benzothiazole-6-sulfonamide
PubChem CID133207586
Molecular FormulaC22H26N2O4S2
Molecular Weight446.59 g/mol
Exact Mass446.13
IUPAC Name2-oxo-3-propan-2-yl-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(C)C)CC(C)(C)O2
InChIInChI=1S/C22H26N2O4S2/c1-13(2)24-18-8-7-15(11-20(18)29-21(24)25)30(26,27)23-17-12-22(4,5)28-19-9-6-14(3)10-16(17)19/h6-11,13,17,23H,12H2,1-5H3
InChIKeyMBDMHXQJQFULSE-UHFFFAOYSA-N
XLogP4.53
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-2-oxo-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)-1,3-benzothiazole-6-sulfonamide
CID 133234611
N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100727751
N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100720962
3-benzyl-N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100743312
3-ethyl-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 133230821
2-oxo-3-propan-2-yl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-benzothiazole-6-sulfonamide
CID 100731713
N-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100738359
N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100732739
N-(3,5-dimethylphenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100728193
N-(2,6-dimethylphenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100728183
N-[(R)-(4-methylphenyl)-phenylmethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100731983
N-[(1S)-1-(2,4-dimethylphenyl)propyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100733423

Frequently Asked Questions

What is the IUPAC name of 2-oxo-3-propan-2-yl-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 2-oxo-3-propan-2-yl-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)-1,3-benzothiazole-6-sulfonamide (CID 133207586) is 2-oxo-3-propan-2-yl-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 2-oxo-3-propan-2-yl-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 2-oxo-3-propan-2-yl-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(C)C)CC(C)(C)O2.
What is the InChIKey of 2-oxo-3-propan-2-yl-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)-1,3-benzothiazole-6-sulfonamide?
The InChIKey is MBDMHXQJQFULSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S2/c1-13(2)24-18-8-7-15(11-20(18)29-21(24)25)30(26,27)23-17-12-22(4,5)28-19-9-6-14(3)10-16(17)19/h6-11,13,17,23H,12H2,1-5H3.
What are the key properties of 2-oxo-3-propan-2-yl-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)-1,3-benzothiazole-6-sulfonamide?
2-oxo-3-propan-2-yl-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)-1,3-benzothiazole-6-sulfonamide has a molecular weight of 446.59 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-3-propan-2-yl-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 133207586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).