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

C21H28N2O4S — CID 3290706

IUPACN-[2-(diethylamino)ethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylbenzenesulfonamide
SMILESCCN(CC)CCN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H28N2O4S/c1-4-22(5-2)12-13-23(28(24,25)19-9-6-17(3)7-10-19)18-8-11-20-21(16-18)27-15-14-26-20/h6-11,16H,4-5,12-15H2,1-3H3
InChIKeyUBSPZVHZVXBAKD-UHFFFAOYSA-N
MW404.53 g/mol
LogP3.30
Rot. Bonds8

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

N-[2-(diethylamino)ethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylbenzenesulfonamide (PubChem CID 3290706) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylbenzenesulfonamide
PubChem CID3290706
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC NameN-[2-(diethylamino)ethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylbenzenesulfonamide
SMILESCCN(CC)CCN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H28N2O4S/c1-4-22(5-2)12-13-23(28(24,25)19-9-6-17(3)7-10-19)18-8-11-20-21(16-18)27-15-14-26-20/h6-11,16H,4-5,12-15H2,1-3H3
InChIKeyUBSPZVHZVXBAKD-UHFFFAOYSA-N
XLogP3.30
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-4-nitrobenzenesulfonamide
CID 100528191
3-[N-(benzenesulfonyl)-4-methylanilino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 4789315
N,N-diethyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2866313
N-(1,3-benzodioxol-5-yl)-N-ethyl-4-methylsulfanylbenzenesulfonamide
CID 100517507
N-(1,3-benzodioxol-5-yl)-N-ethyl-4-methoxybenzenesulfonamide
CID 3670395
N-[(3-chlorophenyl)methyl]-N-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 19260215
2-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-fluorophenyl)sulfonylamino]acetic acid
CID 100504093
N-(4-methylphenyl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110360457
methyl 2-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-fluorophenyl)sulfonylamino]acetate
CID 100504078
N-(2-aminoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)methanesulfonamide
CID 28769971
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylthiophene-2-sulfonamide
CID 100550390
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-ethoxy-N-methylbenzenesulfonamide
CID 95969458

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylbenzenesulfonamide (CID 3290706) is N-[2-(diethylamino)ethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylbenzenesulfonamide is CCN(CC)CCN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylbenzenesulfonamide?
The InChIKey is UBSPZVHZVXBAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-4-22(5-2)12-13-23(28(24,25)19-9-6-17(3)7-10-19)18-8-11-20-21(16-18)27-15-14-26-20/h6-11,16H,4-5,12-15H2,1-3H3.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylbenzenesulfonamide?
N-[2-(diethylamino)ethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylbenzenesulfonamide has a molecular weight of 404.53 g/mol, XLogP of 3.30, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 3290706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).