N-(4-ethoxyphenyl)-N-[(3-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C24H25NO5S — CID 19260192

IUPACN-(4-ethoxyphenyl)-N-[(3-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCCOc1ccc(N(Cc2cccc(C)c2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C24H25NO5S/c1-3-28-21-9-7-20(8-10-21)25(17-19-6-4-5-18(2)15-19)31(26,27)22-11-12-23-24(16-22)30-14-13-29-23/h4-12,15-16H,3,13-14,17H2,1-2H3
InChIKeyNXKOZCQSAQORTR-UHFFFAOYSA-N
MW439.53 g/mol
LogP4.56
Rot. Bonds7

About N-(4-ethoxyphenyl)-N-[(3-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-(4-ethoxyphenyl)-N-[(3-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 19260192) has the molecular formula C24H25NO5S and a molecular weight of 439.53 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-N-[(3-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-N-[(3-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID19260192
Molecular FormulaC24H25NO5S
Molecular Weight439.53 g/mol
Exact Mass439.15
IUPAC NameN-(4-ethoxyphenyl)-N-[(3-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCCOc1ccc(N(Cc2cccc(C)c2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C24H25NO5S/c1-3-28-21-9-7-20(8-10-21)25(17-19-6-4-5-18(2)15-19)31(26,27)22-11-12-23-24(16-22)30-14-13-29-23/h4-12,15-16H,3,13-14,17H2,1-2H3
InChIKeyNXKOZCQSAQORTR-UHFFFAOYSA-N
XLogP4.56
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chlorophenyl)-N-[(3-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 19260229
N-(4-ethoxyphenyl)-N-[(2-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 19260194
N-[(3-chlorophenyl)methyl]-N-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 19260215
N-[(3-chlorophenyl)methyl]-N-(4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 19260186
N-(4-methylphenyl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110360457
N-(4-ethoxyphenyl)-N-(2-oxo-2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 19260329
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-ethoxy-N-methylbenzenesulfonamide
CID 95969458
N-(3-chlorophenyl)-N-[(3-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 19260233
N-benzyl-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-methylanilino]-N-methylacetamide
CID 4787146
N-(4-fluorophenyl)-3-methyl-N-[(3-methylphenyl)methyl]benzenesulfonamide
CID 42842072
(2R)-N-cyclopentyl-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 125060113
(2R)-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100554159

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-N-[(3-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-(4-ethoxyphenyl)-N-[(3-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 19260192) is N-(4-ethoxyphenyl)-N-[(3-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-N-[(3-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-(4-ethoxyphenyl)-N-[(3-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is CCOc1ccc(N(Cc2cccc(C)c2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-N-[(3-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is NXKOZCQSAQORTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO5S/c1-3-28-21-9-7-20(8-10-21)25(17-19-6-4-5-18(2)15-19)31(26,27)22-11-12-23-24(16-22)30-14-13-29-23/h4-12,15-16H,3,13-14,17H2,1-2H3.
What are the key properties of N-(4-ethoxyphenyl)-N-[(3-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-(4-ethoxyphenyl)-N-[(3-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 439.53 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-N-[(3-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 19260192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).