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

C18H20ClNO4S — CID 9189987

IUPAC3-chloro-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]benzenesulfonamide
SMILESCCOc1cc2c(cc1CNS(=O)(=O)c1cccc(Cl)c1)O[C@@H](C)C2
InChIInChI=1S/C18H20ClNO4S/c1-3-23-17-8-13-7-12(2)24-18(13)9-14(17)11-20-25(21,22)16-6-4-5-15(19)10-16/h4-6,8-10,12,20H,3,7,11H2,1-2H3/t12-/m0/s1
InChIKeyHZIMFPSDFUEKEA-LBPRGKRZSA-N
MW381.88 g/mol
LogP3.54
Rot. Bonds6

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

3-chloro-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]benzenesulfonamide (PubChem CID 9189987) has the molecular formula C18H20ClNO4S and a molecular weight of 381.88 g/mol. Its IUPAC name is 3-chloro-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]benzenesulfonamide
PubChem CID9189987
Molecular FormulaC18H20ClNO4S
Molecular Weight381.88 g/mol
Exact Mass381.08
IUPAC Name3-chloro-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]benzenesulfonamide
SMILESCCOc1cc2c(cc1CNS(=O)(=O)c1cccc(Cl)c1)O[C@@H](C)C2
InChIInChI=1S/C18H20ClNO4S/c1-3-23-17-8-13-7-12(2)24-18(13)9-14(17)11-20-25(21,22)16-6-4-5-15(19)10-16/h4-6,8-10,12,20H,3,7,11H2,1-2H3/t12-/m0/s1
InChIKeyHZIMFPSDFUEKEA-LBPRGKRZSA-N
XLogP3.54
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.88
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-chloro-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]benzenesulfonamide with MolForge

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Related Compounds

3-(dimethylamino)-N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]benzenesulfonamide
CID 75511438
N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3,4-difluorobenzenesulfonamide
CID 9190068
4-ethoxy-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]benzenesulfonamide
CID 9189967
N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-methylbenzenesulfonamide
CID 9189966
N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3,4-dimethoxybenzenesulfonamide
CID 9190059
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]-4-methyl-3-nitrobenzenesulfonamide
CID 9190049
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
3-[(3,4-difluorophenyl)sulfonylamino]-N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]propanamide
CID 24550252
N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-4-(furan-2-ylmethylsulfamoyl)benzamide
CID 41214808
3-bromo-N-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]benzenesulfonamide
CID 25358861

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]benzenesulfonamide?
The IUPAC name of 3-chloro-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]benzenesulfonamide (CID 9189987) is 3-chloro-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]benzenesulfonamide is CCOc1cc2c(cc1CNS(=O)(=O)c1cccc(Cl)c1)O[C@@H](C)C2.
What is the InChIKey of 3-chloro-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]benzenesulfonamide?
The InChIKey is HZIMFPSDFUEKEA-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H20ClNO4S/c1-3-23-17-8-13-7-12(2)24-18(13)9-14(17)11-20-25(21,22)16-6-4-5-15(19)10-16/h4-6,8-10,12,20H,3,7,11H2,1-2H3/t12-/m0/s1.
What are the key properties of 3-chloro-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]benzenesulfonamide?
3-chloro-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]benzenesulfonamide has a molecular weight of 381.88 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 9189987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).