N-(4-methylphenyl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C21H20N2O4S — CID 110360457

IUPACN-(4-methylphenyl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCc1ccc(N(Cc2cccnc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C21H20N2O4S/c1-16-4-6-18(7-5-16)23(15-17-3-2-10-22-14-17)28(24,25)19-8-9-20-21(13-19)27-12-11-26-20/h2-10,13-14H,11-12,15H2,1H3
InChIKeyAEJWZODZLCVHGB-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.56
Rot. Bonds5

About N-(4-methylphenyl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-(4-methylphenyl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 110360457) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is N-(4-methylphenyl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID110360457
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC NameN-(4-methylphenyl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCc1ccc(N(Cc2cccnc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C21H20N2O4S/c1-16-4-6-18(7-5-16)23(15-17-3-2-10-22-14-17)28(24,25)19-8-9-20-21(13-19)27-12-11-26-20/h2-10,13-14H,11-12,15H2,1H3
InChIKeyAEJWZODZLCVHGB-UHFFFAOYSA-N
XLogP3.56
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-chlorophenyl)methyl]-N-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 19260215
N-(4-methylphenyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 110360446
4-methoxy-N-(4-methylphenyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 110360449
4-acetyl-N-(4-methylphenyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 110360477
3-acetyl-N-(4-methylphenyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 110360476
N-benzyl-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-methylanilino]-N-methylacetamide
CID 4787146
N-(4-ethoxyphenyl)-N-[(3-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 19260192
N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 47006481
N-(3-chlorophenyl)-N-[(3-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 19260229
N-[(3-chlorophenyl)methyl]-N-(4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 19260186
N-(3,4-dimethylphenyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 110360936
4-methoxy-2-methyl-N-(4-methylphenyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 110360451

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-(4-methylphenyl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 110360457) is N-(4-methylphenyl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-(4-methylphenyl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-(4-methylphenyl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is Cc1ccc(N(Cc2cccnc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of N-(4-methylphenyl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is AEJWZODZLCVHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-16-4-6-18(7-5-16)23(15-17-3-2-10-22-14-17)28(24,25)19-8-9-20-21(13-19)27-12-11-26-20/h2-10,13-14H,11-12,15H2,1H3.
What are the key properties of N-(4-methylphenyl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-(4-methylphenyl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 396.47 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 110360457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).