N-[[1-[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl]pyrrolidin-3-yl]methyl]-2,5-dimethylthiophene-3-sulfonamide

C21H28N2O5S2 — CID 71151397

IUPACN-[[1-[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl]pyrrolidin-3-yl]methyl]-2,5-dimethylthiophene-3-sulfonamide
SMILESCc1cc(S(=O)(=O)NCC2CCN(CCOc3cccc4c3OCCO4)C2)c(C)s1
InChIInChI=1S/C21H28N2O5S2/c1-15-12-20(16(2)29-15)30(24,25)22-13-17-6-7-23(14-17)8-9-26-18-4-3-5-19-21(18)28-11-10-27-19/h3-5,12,17,22H,6-11,13-14H2,1-2H3
InChIKeyYVJJJAQYKLYANP-UHFFFAOYSA-N
MW452.60 g/mol
LogP2.82
Rot. Bonds8

About N-[[1-[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl]pyrrolidin-3-yl]methyl]-2,5-dimethylthiophene-3-sulfonamide

N-[[1-[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl]pyrrolidin-3-yl]methyl]-2,5-dimethylthiophene-3-sulfonamide (PubChem CID 71151397) has the molecular formula C21H28N2O5S2 and a molecular weight of 452.60 g/mol. Its IUPAC name is N-[[1-[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl]pyrrolidin-3-yl]methyl]-2,5-dimethylthiophene-3-sulfonamide.

Molecular Properties

Compound NameN-[[1-[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl]pyrrolidin-3-yl]methyl]-2,5-dimethylthiophene-3-sulfonamide
PubChem CID71151397
Molecular FormulaC21H28N2O5S2
Molecular Weight452.60 g/mol
Exact Mass452.14
IUPAC NameN-[[1-[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl]pyrrolidin-3-yl]methyl]-2,5-dimethylthiophene-3-sulfonamide
SMILESCc1cc(S(=O)(=O)NCC2CCN(CCOc3cccc4c3OCCO4)C2)c(C)s1
InChIInChI=1S/C21H28N2O5S2/c1-15-12-20(16(2)29-15)30(24,25)22-13-17-6-7-23(14-17)8-9-26-18-4-3-5-19-21(18)28-11-10-27-19/h3-5,12,17,22H,6-11,13-14H2,1-2H3
InChIKeyYVJJJAQYKLYANP-UHFFFAOYSA-N
XLogP2.82
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl]azetidin-3-yl]-3-methylbenzenesulfonamide
CID 71151728
4-chloro-N-[1-[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl]azetidin-3-yl]benzenesulfonamide
CID 71151710
2,5-dimethyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-ylmethyl)thiophene-3-sulfonamide
CID 128967311
2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl methanesulfonate
CID 87870295
4-tert-butyl-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]benzenesulfonamide
CID 131931555
3-[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl]-4,5-dimethyl-1,3-thiazol-2-imine;hydrobromide
CID 66858466
2,5-dimethyl-N-(2-morpholin-4-ylethyl)thiophene-3-sulfonamide chloride
CID 53314568
N-[[1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]azetidin-3-yl]methyl]naphthalene-2-sulfonamide
CID 71151688
2-methyl-N-[[1-[2-(3-methylphenoxy)ethyl]pyrrolidin-3-yl]methyl]propan-2-amine
CID 62512965
4-fluoro-N-[[1-[2-(2-propan-2-yloxyphenoxy)ethyl]piperidin-4-yl]methyl]benzenesulfonamide
CID 134131984
4-(cyclohexylmethylsulfamoyl)-5-methylthiophene-2-carboxylic acid
CID 63328331
N-[[(4S)-1-methyl-2-oxopiperidin-4-yl]methyl]-2,3-dihydro-1-benzofuran-7-sulfonamide
CID 125421289

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl]pyrrolidin-3-yl]methyl]-2,5-dimethylthiophene-3-sulfonamide?
The IUPAC name of N-[[1-[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl]pyrrolidin-3-yl]methyl]-2,5-dimethylthiophene-3-sulfonamide (CID 71151397) is N-[[1-[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl]pyrrolidin-3-yl]methyl]-2,5-dimethylthiophene-3-sulfonamide.
What is the SMILES notation for N-[[1-[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl]pyrrolidin-3-yl]methyl]-2,5-dimethylthiophene-3-sulfonamide?
The canonical SMILES for N-[[1-[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl]pyrrolidin-3-yl]methyl]-2,5-dimethylthiophene-3-sulfonamide is Cc1cc(S(=O)(=O)NCC2CCN(CCOc3cccc4c3OCCO4)C2)c(C)s1.
What is the InChIKey of N-[[1-[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl]pyrrolidin-3-yl]methyl]-2,5-dimethylthiophene-3-sulfonamide?
The InChIKey is YVJJJAQYKLYANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5S2/c1-15-12-20(16(2)29-15)30(24,25)22-13-17-6-7-23(14-17)8-9-26-18-4-3-5-19-21(18)28-11-10-27-19/h3-5,12,17,22H,6-11,13-14H2,1-2H3.
What are the key properties of N-[[1-[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl]pyrrolidin-3-yl]methyl]-2,5-dimethylthiophene-3-sulfonamide?
N-[[1-[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl]pyrrolidin-3-yl]methyl]-2,5-dimethylthiophene-3-sulfonamide has a molecular weight of 452.60 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl]pyrrolidin-3-yl]methyl]-2,5-dimethylthiophene-3-sulfonamide is sourced from PubChem (CID 71151397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).