N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propane-1-sulfonamide

C23H31NO6S — CID 16884162

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propane-1-sulfonamide
SMILESCOc1ccc(CCNS(=O)(=O)CCCOc2cccc3c2OC(C)(C)C3)cc1OC
InChIInChI=1S/C23H31NO6S/c1-23(2)16-18-7-5-8-20(22(18)30-23)29-13-6-14-31(25,26)24-12-11-17-9-10-19(27-3)21(15-17)28-4/h5,7-10,15,24H,6,11-14,16H2,1-4H3
InChIKeyYXKXTOXTXYECOG-UHFFFAOYSA-N
MW449.57 g/mol
LogP3.35
Rot. Bonds11

About N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propane-1-sulfonamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propane-1-sulfonamide (PubChem CID 16884162) has the molecular formula C23H31NO6S and a molecular weight of 449.57 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propane-1-sulfonamide
PubChem CID16884162
Molecular FormulaC23H31NO6S
Molecular Weight449.57 g/mol
Exact Mass449.19
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propane-1-sulfonamide
SMILESCOc1ccc(CCNS(=O)(=O)CCCOc2cccc3c2OC(C)(C)C3)cc1OC
InChIInChI=1S/C23H31NO6S/c1-23(2)16-18-7-5-8-20(22(18)30-23)29-13-6-14-31(25,26)24-12-11-17-9-10-19(27-3)21(15-17)28-4/h5,7-10,15,24H,6,11-14,16H2,1-4H3
InChIKeyYXKXTOXTXYECOG-UHFFFAOYSA-N
XLogP3.35
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]butane-1-sulfonamide
CID 61456383
1-[(3,4-dimethoxyphenyl)methyl]-3-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]urea
CID 90578664
N,N-dibutyl-3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propane-1-sulfonamide
CID 16884108
N-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propyl]cyclopropanamine
CID 29015499
6-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-methylhexan-3-amine
CID 106800682
1-(3-chlorophenyl)-4-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propylsulfonyl]piperazine
CID 16884126
methyl 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]benzoate
CID 24818301
3-(carbamoylamino)-N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]propanamide
CID 47031231
[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
CID 2124234
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(3-phenylpropyl)acetamide
CID 8551560
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methylphenyl)methanesulfonamide
CID 110755855
N-[2-(3-chloro-4-methoxyphenyl)ethyl]butane-1-sulfonamide
CID 110787616

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propane-1-sulfonamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propane-1-sulfonamide (CID 16884162) is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propane-1-sulfonamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propane-1-sulfonamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propane-1-sulfonamide is COc1ccc(CCNS(=O)(=O)CCCOc2cccc3c2OC(C)(C)C3)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propane-1-sulfonamide?
The InChIKey is YXKXTOXTXYECOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO6S/c1-23(2)16-18-7-5-8-20(22(18)30-23)29-13-6-14-31(25,26)24-12-11-17-9-10-19(27-3)21(15-17)28-4/h5,7-10,15,24H,6,11-14,16H2,1-4H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propane-1-sulfonamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propane-1-sulfonamide has a molecular weight of 449.57 g/mol, XLogP of 3.35, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propane-1-sulfonamide is sourced from PubChem (CID 16884162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).