methyl 5-[(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-2-methylbenzoate

C21H25NO6S — CID 133202226

IUPACmethyl 5-[(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-2-methylbenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)NC2CC(C)(C)Oc3cc(OC)ccc32)ccc1C
InChIInChI=1S/C21H25NO6S/c1-13-6-8-15(11-17(13)20(23)27-5)29(24,25)22-18-12-21(2,3)28-19-10-14(26-4)7-9-16(18)19/h6-11,18,22H,12H2,1-5H3
InChIKeyNAQPGMNOEBHQAM-UHFFFAOYSA-N
MW419.50 g/mol
LogP3.37
Rot. Bonds5

About methyl 5-[(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-2-methylbenzoate

methyl 5-[(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-2-methylbenzoate (PubChem CID 133202226) has the molecular formula C21H25NO6S and a molecular weight of 419.50 g/mol. Its IUPAC name is methyl 5-[(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-[(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-2-methylbenzoate
PubChem CID133202226
Molecular FormulaC21H25NO6S
Molecular Weight419.50 g/mol
Exact Mass419.14
IUPAC Namemethyl 5-[(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-2-methylbenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)NC2CC(C)(C)Oc3cc(OC)ccc32)ccc1C
InChIInChI=1S/C21H25NO6S/c1-13-6-8-15(11-17(13)20(23)27-5)29(24,25)22-18-12-21(2,3)28-19-10-14(26-4)7-9-16(18)19/h6-11,18,22H,12H2,1-5H3
InChIKeyNAQPGMNOEBHQAM-UHFFFAOYSA-N
XLogP3.37
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 5-[(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-2-methylbenzoate with MolForge

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Related Compounds

N-[5-[[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]sulfamoyl]-2-methylsulfanylphenyl]acetamide
CID 100590709
6-methoxy-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)naphthalene-2-sulfonamide
CID 133161889
3-ethyl-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 133230821
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]butanamide
CID 100735613
N-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100738359
N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
CID 43899328
N-(2-ethylsulfonylethyl)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-amine
CID 57258878
4-methoxy-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-methylbenzamide
CID 133202467
N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 43897063
(3S)-N-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 125074618
N-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(2-methylphenoxy)acetamide
CID 99993371
1-ethylsulfonyl-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)piperidine-4-carboxamide
CID 132663641

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-2-methylbenzoate?
The IUPAC name of methyl 5-[(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-2-methylbenzoate (CID 133202226) is methyl 5-[(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-2-methylbenzoate.
What is the SMILES notation for methyl 5-[(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-2-methylbenzoate?
The canonical SMILES for methyl 5-[(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-2-methylbenzoate is COC(=O)c1cc(S(=O)(=O)NC2CC(C)(C)Oc3cc(OC)ccc32)ccc1C.
What is the InChIKey of methyl 5-[(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-2-methylbenzoate?
The InChIKey is NAQPGMNOEBHQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6S/c1-13-6-8-15(11-17(13)20(23)27-5)29(24,25)22-18-12-21(2,3)28-19-10-14(26-4)7-9-16(18)19/h6-11,18,22H,12H2,1-5H3.
What are the key properties of methyl 5-[(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-2-methylbenzoate?
methyl 5-[(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-2-methylbenzoate has a molecular weight of 419.50 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-2-methylbenzoate is sourced from PubChem (CID 133202226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).