4-ethylsulfonyl-N-methyl-N-[phenyl(pyridin-2-yl)methyl]benzenesulfonamide

C21H22N2O4S2 — CID 55914421

IUPAC4-ethylsulfonyl-N-methyl-N-[phenyl(pyridin-2-yl)methyl]benzenesulfonamide
SMILESCCS(=O)(=O)c1ccc(S(=O)(=O)N(C)C(c2ccccc2)c2ccccn2)cc1
InChIInChI=1S/C21H22N2O4S2/c1-3-28(24,25)18-12-14-19(15-13-18)29(26,27)23(2)21(17-9-5-4-6-10-17)20-11-7-8-16-22-20/h4-16,21H,3H2,1-2H3
InChIKeyDGBSSCXURVKCNC-UHFFFAOYSA-N
MW430.55 g/mol
LogP3.29
Rot. Bonds7

About 4-ethylsulfonyl-N-methyl-N-[phenyl(pyridin-2-yl)methyl]benzenesulfonamide

4-ethylsulfonyl-N-methyl-N-[phenyl(pyridin-2-yl)methyl]benzenesulfonamide (PubChem CID 55914421) has the molecular formula C21H22N2O4S2 and a molecular weight of 430.55 g/mol. Its IUPAC name is 4-ethylsulfonyl-N-methyl-N-[phenyl(pyridin-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-ethylsulfonyl-N-methyl-N-[phenyl(pyridin-2-yl)methyl]benzenesulfonamide
PubChem CID55914421
Molecular FormulaC21H22N2O4S2
Molecular Weight430.55 g/mol
Exact Mass430.10
IUPAC Name4-ethylsulfonyl-N-methyl-N-[phenyl(pyridin-2-yl)methyl]benzenesulfonamide
SMILESCCS(=O)(=O)c1ccc(S(=O)(=O)N(C)C(c2ccccc2)c2ccccn2)cc1
InChIInChI=1S/C21H22N2O4S2/c1-3-28(24,25)18-12-14-19(15-13-18)29(26,27)23(2)21(17-9-5-4-6-10-17)20-11-7-8-16-22-20/h4-16,21H,3H2,1-2H3
InChIKeyDGBSSCXURVKCNC-UHFFFAOYSA-N
XLogP3.29
TPSA84.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-N-methyl-N-[phenyl(pyridin-2-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-ethylsulfonyl-N-methyl-N-[phenyl(pyridin-2-yl)methyl]benzenesulfonamide (CID 55914421) is 4-ethylsulfonyl-N-methyl-N-[phenyl(pyridin-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-ethylsulfonyl-N-methyl-N-[phenyl(pyridin-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-ethylsulfonyl-N-methyl-N-[phenyl(pyridin-2-yl)methyl]benzenesulfonamide is CCS(=O)(=O)c1ccc(S(=O)(=O)N(C)C(c2ccccc2)c2ccccn2)cc1.
What is the InChIKey of 4-ethylsulfonyl-N-methyl-N-[phenyl(pyridin-2-yl)methyl]benzenesulfonamide?
The InChIKey is DGBSSCXURVKCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S2/c1-3-28(24,25)18-12-14-19(15-13-18)29(26,27)23(2)21(17-9-5-4-6-10-17)20-11-7-8-16-22-20/h4-16,21H,3H2,1-2H3.
What are the key properties of 4-ethylsulfonyl-N-methyl-N-[phenyl(pyridin-2-yl)methyl]benzenesulfonamide?
4-ethylsulfonyl-N-methyl-N-[phenyl(pyridin-2-yl)methyl]benzenesulfonamide has a molecular weight of 430.55 g/mol, XLogP of 3.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-N-methyl-N-[phenyl(pyridin-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 55914421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).