N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-methylbenzenesulfonamide

C19H23NO4S — CID 9189966

IUPACN-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-methylbenzenesulfonamide
SMILESCCOc1cc2c(cc1CNS(=O)(=O)c1ccc(C)cc1)O[C@@H](C)C2
InChIInChI=1S/C19H23NO4S/c1-4-23-18-10-15-9-14(3)24-19(15)11-16(18)12-20-25(21,22)17-7-5-13(2)6-8-17/h5-8,10-11,14,20H,4,9,12H2,1-3H3/t14-/m0/s1
InChIKeyJOKAQADCLWPSMW-AWEZNQCLSA-N
MW361.46 g/mol
LogP3.20
Rot. Bonds6

About N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-methylbenzenesulfonamide

N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-methylbenzenesulfonamide (PubChem CID 9189966) has the molecular formula C19H23NO4S and a molecular weight of 361.46 g/mol. Its IUPAC name is N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-methylbenzenesulfonamide
PubChem CID9189966
Molecular FormulaC19H23NO4S
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC NameN-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-methylbenzenesulfonamide
SMILESCCOc1cc2c(cc1CNS(=O)(=O)c1ccc(C)cc1)O[C@@H](C)C2
InChIInChI=1S/C19H23NO4S/c1-4-23-18-10-15-9-14(3)24-19(15)11-16(18)12-20-25(21,22)17-7-5-13(2)6-8-17/h5-8,10-11,14,20H,4,9,12H2,1-3H3/t14-/m0/s1
InChIKeyJOKAQADCLWPSMW-AWEZNQCLSA-N
XLogP3.20
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethoxy-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]benzenesulfonamide
CID 9189967
N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-fluorobenzenesulfonamide
CID 9189970
N-[4-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylsulfamoyl]phenyl]acetamide
CID 9189959
N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3,4-dimethoxybenzenesulfonamide
CID 9190059
N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3,4-difluorobenzenesulfonamide
CID 9190068
N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-methyl-3-nitrobenzenesulfonamide
CID 9190049
3-chloro-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]benzenesulfonamide
CID 9189987
3-(dimethylamino)-N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]benzenesulfonamide
CID 75511438
N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 9190077
N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 24550255
N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-(furan-2-ylmethylsulfamoyl)benzamide
CID 41214808
3-[(3,4-difluorophenyl)sulfonylamino]-N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]propanamide
CID 24550252

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-methylbenzenesulfonamide (CID 9189966) is N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-methylbenzenesulfonamide is CCOc1cc2c(cc1CNS(=O)(=O)c1ccc(C)cc1)O[C@@H](C)C2.
What is the InChIKey of N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-methylbenzenesulfonamide?
The InChIKey is JOKAQADCLWPSMW-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H23NO4S/c1-4-23-18-10-15-9-14(3)24-19(15)11-16(18)12-20-25(21,22)17-7-5-13(2)6-8-17/h5-8,10-11,14,20H,4,9,12H2,1-3H3/t14-/m0/s1.
What are the key properties of N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-methylbenzenesulfonamide?
N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-methylbenzenesulfonamide has a molecular weight of 361.46 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 9189966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).