5-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methylamino]-N,N,2-trimethylbenzenesulfonamide

C20H26N2O4S — CID 131962967

IUPAC5-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methylamino]-N,N,2-trimethylbenzenesulfonamide
SMILESCOc1cc(CNc2ccc(C)c(S(=O)(=O)N(C)C)c2)c2c(c1)CC(C)O2
InChIInChI=1S/C20H26N2O4S/c1-13-6-7-17(11-19(13)27(23,24)22(3)4)21-12-16-10-18(25-5)9-15-8-14(2)26-20(15)16/h6-7,9-11,14,21H,8,12H2,1-5H3
InChIKeyMZIRTUXUVDFFRW-UHFFFAOYSA-N
MW390.51 g/mol
LogP3.19
Rot. Bonds6

About 5-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methylamino]-N,N,2-trimethylbenzenesulfonamide

5-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methylamino]-N,N,2-trimethylbenzenesulfonamide (PubChem CID 131962967) has the molecular formula C20H26N2O4S and a molecular weight of 390.51 g/mol. Its IUPAC name is 5-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methylamino]-N,N,2-trimethylbenzenesulfonamide.

Molecular Properties

Compound Name5-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methylamino]-N,N,2-trimethylbenzenesulfonamide
PubChem CID131962967
Molecular FormulaC20H26N2O4S
Molecular Weight390.51 g/mol
Exact Mass390.16
IUPAC Name5-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methylamino]-N,N,2-trimethylbenzenesulfonamide
SMILESCOc1cc(CNc2ccc(C)c(S(=O)(=O)N(C)C)c2)c2c(c1)CC(C)O2
InChIInChI=1S/C20H26N2O4S/c1-13-6-7-17(11-19(13)27(23,24)22(3)4)21-12-16-10-18(25-5)9-15-8-14(2)26-20(15)16/h6-7,9-11,14,21H,8,12H2,1-5H3
InChIKeyMZIRTUXUVDFFRW-UHFFFAOYSA-N
XLogP3.19
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methylamino]-N,N,2-trimethylbenzenesulfonamide?
The IUPAC name of 5-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methylamino]-N,N,2-trimethylbenzenesulfonamide (CID 131962967) is 5-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methylamino]-N,N,2-trimethylbenzenesulfonamide.
What is the SMILES notation for 5-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methylamino]-N,N,2-trimethylbenzenesulfonamide?
The canonical SMILES for 5-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methylamino]-N,N,2-trimethylbenzenesulfonamide is COc1cc(CNc2ccc(C)c(S(=O)(=O)N(C)C)c2)c2c(c1)CC(C)O2.
What is the InChIKey of 5-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methylamino]-N,N,2-trimethylbenzenesulfonamide?
The InChIKey is MZIRTUXUVDFFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S/c1-13-6-7-17(11-19(13)27(23,24)22(3)4)21-12-16-10-18(25-5)9-15-8-14(2)26-20(15)16/h6-7,9-11,14,21H,8,12H2,1-5H3.
What are the key properties of 5-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methylamino]-N,N,2-trimethylbenzenesulfonamide?
5-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methylamino]-N,N,2-trimethylbenzenesulfonamide has a molecular weight of 390.51 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methylamino]-N,N,2-trimethylbenzenesulfonamide is sourced from PubChem (CID 131962967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).