N-methyl-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide

C24H29NO4S — CID 42945815

IUPACN-methyl-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide
SMILESCc1cc2occ(CC(=O)N(C)C(C)c3ccc(S(C)(=O)=O)cc3)c2cc1C(C)C
InChIInChI=1S/C24H29NO4S/c1-15(2)21-13-22-19(14-29-23(22)11-16(21)3)12-24(26)25(5)17(4)18-7-9-20(10-8-18)30(6,27)28/h7-11,13-15,17H,12H2,1-6H3
InChIKeySRMXLRADZZXZNG-UHFFFAOYSA-N
MW427.57 g/mol
LogP5.03
Rot. Bonds6

About N-methyl-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide

N-methyl-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide (PubChem CID 42945815) has the molecular formula C24H29NO4S and a molecular weight of 427.57 g/mol. Its IUPAC name is N-methyl-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide.

Molecular Properties

Compound NameN-methyl-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide
PubChem CID42945815
Molecular FormulaC24H29NO4S
Molecular Weight427.57 g/mol
Exact Mass427.18
IUPAC NameN-methyl-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide
SMILESCc1cc2occ(CC(=O)N(C)C(C)c3ccc(S(C)(=O)=O)cc3)c2cc1C(C)C
InChIInChI=1S/C24H29NO4S/c1-15(2)21-13-22-19(14-29-23(22)11-16(21)3)12-24(26)25(5)17(4)18-7-9-20(10-8-18)30(6,27)28/h7-11,13-15,17H,12H2,1-6H3
InChIKeySRMXLRADZZXZNG-UHFFFAOYSA-N
XLogP5.03
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.57
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide?
The IUPAC name of N-methyl-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide (CID 42945815) is N-methyl-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide.
What is the SMILES notation for N-methyl-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide?
The canonical SMILES for N-methyl-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide is Cc1cc2occ(CC(=O)N(C)C(C)c3ccc(S(C)(=O)=O)cc3)c2cc1C(C)C.
What is the InChIKey of N-methyl-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide?
The InChIKey is SRMXLRADZZXZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO4S/c1-15(2)21-13-22-19(14-29-23(22)11-16(21)3)12-24(26)25(5)17(4)18-7-9-20(10-8-18)30(6,27)28/h7-11,13-15,17H,12H2,1-6H3.
What are the key properties of N-methyl-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide?
N-methyl-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide has a molecular weight of 427.57 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide is sourced from PubChem (CID 42945815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).