2,4-dimethoxy-1-methylbenzene;(1-methoxy-4-methyl-6-phenyl-6H-benzo[c]chromen-8-yl)methanesulfonamide

C31H33NO6S — CID 70167608

IUPAC2,4-dimethoxy-1-methylbenzene;(1-methoxy-4-methyl-6-phenyl-6H-benzo[c]chromen-8-yl)methanesulfonamide
SMILESCOc1ccc(C)c(OC)c1.COc1ccc(C)c2c1-c1ccc(CS(N)(=O)=O)cc1C(c1ccccc1)O2
InChIInChI=1S/C22H21NO4S.C9H12O2/c1-14-8-11-19(26-2)20-17-10-9-15(13-28(23,24)25)12-18(17)22(27-21(14)20)16-6-4-3-5-7-16;1-7-4-5-8(10-2)6-9(7)11-3/h3-12,22H,13H2,1-2H3,(H2,23,24,25);4-6H,1-3H3
InChIKeyOADQGLAHVGDEEQ-UHFFFAOYSA-N
MW547.67 g/mol
LogP5.95
Rot. Bonds6

About 2,4-dimethoxy-1-methylbenzene;(1-methoxy-4-methyl-6-phenyl-6H-benzo[c]chromen-8-yl)methanesulfonamide

2,4-dimethoxy-1-methylbenzene;(1-methoxy-4-methyl-6-phenyl-6H-benzo[c]chromen-8-yl)methanesulfonamide (PubChem CID 70167608) has the molecular formula C31H33NO6S and a molecular weight of 547.67 g/mol. Its IUPAC name is 2,4-dimethoxy-1-methylbenzene;(1-methoxy-4-methyl-6-phenyl-6H-benzo[c]chromen-8-yl)methanesulfonamide.

Molecular Properties

Compound Name2,4-dimethoxy-1-methylbenzene;(1-methoxy-4-methyl-6-phenyl-6H-benzo[c]chromen-8-yl)methanesulfonamide
PubChem CID70167608
Molecular FormulaC31H33NO6S
Molecular Weight547.67 g/mol
Exact Mass547.20
IUPAC Name2,4-dimethoxy-1-methylbenzene;(1-methoxy-4-methyl-6-phenyl-6H-benzo[c]chromen-8-yl)methanesulfonamide
SMILESCOc1ccc(C)c(OC)c1.COc1ccc(C)c2c1-c1ccc(CS(N)(=O)=O)cc1C(c1ccccc1)O2
InChIInChI=1S/C22H21NO4S.C9H12O2/c1-14-8-11-19(26-2)20-17-10-9-15(13-28(23,24)25)12-18(17)22(27-21(14)20)16-6-4-3-5-7-16;1-7-4-5-8(10-2)6-9(7)11-3/h3-12,22H,13H2,1-2H3,(H2,23,24,25);4-6H,1-3H3
InChIKeyOADQGLAHVGDEEQ-UHFFFAOYSA-N
XLogP5.95
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.67
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethoxy-1-methylbenzene;(1-methoxy-4-methyl-6-phenyl-6H-benzo[c]chromen-8-yl)methanesulfonamide?
The IUPAC name of 2,4-dimethoxy-1-methylbenzene;(1-methoxy-4-methyl-6-phenyl-6H-benzo[c]chromen-8-yl)methanesulfonamide (CID 70167608) is 2,4-dimethoxy-1-methylbenzene;(1-methoxy-4-methyl-6-phenyl-6H-benzo[c]chromen-8-yl)methanesulfonamide.
What is the SMILES notation for 2,4-dimethoxy-1-methylbenzene;(1-methoxy-4-methyl-6-phenyl-6H-benzo[c]chromen-8-yl)methanesulfonamide?
The canonical SMILES for 2,4-dimethoxy-1-methylbenzene;(1-methoxy-4-methyl-6-phenyl-6H-benzo[c]chromen-8-yl)methanesulfonamide is COc1ccc(C)c(OC)c1.COc1ccc(C)c2c1-c1ccc(CS(N)(=O)=O)cc1C(c1ccccc1)O2.
What is the InChIKey of 2,4-dimethoxy-1-methylbenzene;(1-methoxy-4-methyl-6-phenyl-6H-benzo[c]chromen-8-yl)methanesulfonamide?
The InChIKey is OADQGLAHVGDEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4S.C9H12O2/c1-14-8-11-19(26-2)20-17-10-9-15(13-28(23,24)25)12-18(17)22(27-21(14)20)16-6-4-3-5-7-16;1-7-4-5-8(10-2)6-9(7)11-3/h3-12,22H,13H2,1-2H3,(H2,23,24,25);4-6H,1-3H3.
What are the key properties of 2,4-dimethoxy-1-methylbenzene;(1-methoxy-4-methyl-6-phenyl-6H-benzo[c]chromen-8-yl)methanesulfonamide?
2,4-dimethoxy-1-methylbenzene;(1-methoxy-4-methyl-6-phenyl-6H-benzo[c]chromen-8-yl)methanesulfonamide has a molecular weight of 547.67 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethoxy-1-methylbenzene;(1-methoxy-4-methyl-6-phenyl-6H-benzo[c]chromen-8-yl)methanesulfonamide is sourced from PubChem (CID 70167608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).