N-(2-ethoxyphenyl)-4-methylsulfanyl-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide

C21H26N2O5S2 — CID 2964580

IUPACN-(2-ethoxyphenyl)-4-methylsulfanyl-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide
SMILESCCOc1ccccc1N(CC(=O)N1CCOCC1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C21H26N2O5S2/c1-3-28-20-7-5-4-6-19(20)23(16-21(24)22-12-14-27-15-13-22)30(25,26)18-10-8-17(29-2)9-11-18/h4-11H,3,12-16H2,1-2H3
InChIKeyKOGDCWJXKPVPPR-UHFFFAOYSA-N
MW450.58 g/mol
LogP2.86
Rot. Bonds8

About N-(2-ethoxyphenyl)-4-methylsulfanyl-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide

N-(2-ethoxyphenyl)-4-methylsulfanyl-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide (PubChem CID 2964580) has the molecular formula C21H26N2O5S2 and a molecular weight of 450.58 g/mol. Its IUPAC name is N-(2-ethoxyphenyl)-4-methylsulfanyl-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(2-ethoxyphenyl)-4-methylsulfanyl-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide
PubChem CID2964580
Molecular FormulaC21H26N2O5S2
Molecular Weight450.58 g/mol
Exact Mass450.13
IUPAC NameN-(2-ethoxyphenyl)-4-methylsulfanyl-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide
SMILESCCOc1ccccc1N(CC(=O)N1CCOCC1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C21H26N2O5S2/c1-3-28-20-7-5-4-6-19(20)23(16-21(24)22-12-14-27-15-13-22)30(25,26)18-10-8-17(29-2)9-11-18/h4-11H,3,12-16H2,1-2H3
InChIKeyKOGDCWJXKPVPPR-UHFFFAOYSA-N
XLogP2.86
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyphenyl)-4-methylsulfanyl-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide?
The IUPAC name of N-(2-ethoxyphenyl)-4-methylsulfanyl-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide (CID 2964580) is N-(2-ethoxyphenyl)-4-methylsulfanyl-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide.
What is the SMILES notation for N-(2-ethoxyphenyl)-4-methylsulfanyl-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide?
The canonical SMILES for N-(2-ethoxyphenyl)-4-methylsulfanyl-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide is CCOc1ccccc1N(CC(=O)N1CCOCC1)S(=O)(=O)c1ccc(SC)cc1.
What is the InChIKey of N-(2-ethoxyphenyl)-4-methylsulfanyl-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide?
The InChIKey is KOGDCWJXKPVPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S2/c1-3-28-20-7-5-4-6-19(20)23(16-21(24)22-12-14-27-15-13-22)30(25,26)18-10-8-17(29-2)9-11-18/h4-11H,3,12-16H2,1-2H3.
What are the key properties of N-(2-ethoxyphenyl)-4-methylsulfanyl-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide?
N-(2-ethoxyphenyl)-4-methylsulfanyl-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide has a molecular weight of 450.58 g/mol, XLogP of 2.86, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyphenyl)-4-methylsulfanyl-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide is sourced from PubChem (CID 2964580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).