N-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]-2-methoxy-5-methylbenzenesulfonamide

C22H28N2O5S — CID 90609053

IUPACN-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]-2-methoxy-5-methylbenzenesulfonamide
SMILESCOc1ccc(C)cc1S(=O)(=O)NCCN1CCCC1c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H28N2O5S/c1-16-5-7-20(27-2)22(14-16)30(25,26)23-9-11-24-10-3-4-18(24)17-6-8-19-21(15-17)29-13-12-28-19/h5-8,14-15,18,23H,3-4,9-13H2,1-2H3
InChIKeyDCJAOUYHTADVSH-UHFFFAOYSA-N
MW432.54 g/mol
LogP2.89
Rot. Bonds7

About N-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]-2-methoxy-5-methylbenzenesulfonamide

N-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]-2-methoxy-5-methylbenzenesulfonamide (PubChem CID 90609053) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is N-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]-2-methoxy-5-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]-2-methoxy-5-methylbenzenesulfonamide
PubChem CID90609053
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC NameN-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]-2-methoxy-5-methylbenzenesulfonamide
SMILESCOc1ccc(C)cc1S(=O)(=O)NCCN1CCCC1c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H28N2O5S/c1-16-5-7-20(27-2)22(14-16)30(25,26)23-9-11-24-10-3-4-18(24)17-6-8-19-21(15-17)29-13-12-28-19/h5-8,14-15,18,23H,3-4,9-13H2,1-2H3
InChIKeyDCJAOUYHTADVSH-UHFFFAOYSA-N
XLogP2.89
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]-2,4-difluorobenzenesulfonamide
CID 90609048
N-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]propane-2-sulfonamide
CID 90609074
N-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]cyclopropanesulfonamide
CID 90609072
N-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 90609083
(E)-N-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]-2-phenylethenesulfonamide
CID 90609060
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3-methoxypropyl)pyrrolidine
CID 94394264
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3-methoxypropyl)pyrrolidine
CID 94394263
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(2,4-dimethoxyphenyl)acetamide
CID 9445381
N-(3-chloro-4-methoxyphenyl)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 46802170
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 9444879
2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 9445163
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-methyl-N-propan-2-ylacetamide
CID 86908492

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]-2-methoxy-5-methylbenzenesulfonamide?
The IUPAC name of N-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]-2-methoxy-5-methylbenzenesulfonamide (CID 90609053) is N-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]-2-methoxy-5-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]-2-methoxy-5-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]-2-methoxy-5-methylbenzenesulfonamide is COc1ccc(C)cc1S(=O)(=O)NCCN1CCCC1c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]-2-methoxy-5-methylbenzenesulfonamide?
The InChIKey is DCJAOUYHTADVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5S/c1-16-5-7-20(27-2)22(14-16)30(25,26)23-9-11-24-10-3-4-18(24)17-6-8-19-21(15-17)29-13-12-28-19/h5-8,14-15,18,23H,3-4,9-13H2,1-2H3.
What are the key properties of N-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]-2-methoxy-5-methylbenzenesulfonamide?
N-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]-2-methoxy-5-methylbenzenesulfonamide has a molecular weight of 432.54 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]-2-methoxy-5-methylbenzenesulfonamide is sourced from PubChem (CID 90609053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).