N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide

C20H22N2O5S2 — CID 100720962

IUPACN-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESCOc1ccc2c(c1)[C@@H](NS(=O)(=O)c1ccc3c(c1)sc(=O)n3C)CC(C)(C)O2
InChIInChI=1S/C20H22N2O5S2/c1-20(2)11-15(14-9-12(26-4)5-8-17(14)27-20)21-29(24,25)13-6-7-16-18(10-13)28-19(23)22(16)3/h5-10,15,21H,11H2,1-4H3/t15-/m0/s1
InChIKeyNSAUIKSVJXLNRI-HNNXBMFYSA-N
MW434.54 g/mol
LogP3.19
Rot. Bonds4

About N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide

N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide (PubChem CID 100720962) has the molecular formula C20H22N2O5S2 and a molecular weight of 434.54 g/mol. Its IUPAC name is N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound NameN-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
PubChem CID100720962
Molecular FormulaC20H22N2O5S2
Molecular Weight434.54 g/mol
Exact Mass434.10
IUPAC NameN-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESCOc1ccc2c(c1)[C@@H](NS(=O)(=O)c1ccc3c(c1)sc(=O)n3C)CC(C)(C)O2
InChIInChI=1S/C20H22N2O5S2/c1-20(2)11-15(14-9-12(26-4)5-8-17(14)27-20)21-29(24,25)13-6-7-16-18(10-13)28-19(23)22(16)3/h5-10,15,21H,11H2,1-4H3/t15-/m0/s1
InChIKeyNSAUIKSVJXLNRI-HNNXBMFYSA-N
XLogP3.19
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide with MolForge

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Launch Full Analysis

Related Compounds

3-methyl-2-oxo-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)-1,3-benzothiazole-6-sulfonamide
CID 133234611
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
2-oxo-3-propan-2-yl-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)-1,3-benzothiazole-6-sulfonamide
CID 133207586
N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 132668925
5-bromo-2-methoxy-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)benzenesulfonamide
CID 133178491
N-(3-methoxyphenyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 53074945
methyl 5-[(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-2-methylbenzoate
CID 133202226
N-[5-[[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
CID 100754686
N-[5-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 133162962

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide (CID 100720962) is N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide is COc1ccc2c(c1)[C@@H](NS(=O)(=O)c1ccc3c(c1)sc(=O)n3C)CC(C)(C)O2.
What is the InChIKey of N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide?
The InChIKey is NSAUIKSVJXLNRI-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22N2O5S2/c1-20(2)11-15(14-9-12(26-4)5-8-17(14)27-20)21-29(24,25)13-6-7-16-18(10-13)28-19(23)22(16)3/h5-10,15,21H,11H2,1-4H3/t15-/m0/s1.
What are the key properties of N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide?
N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide has a molecular weight of 434.54 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100720962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).