N-(2-hydroxyethyl)-N-methyl-3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)benzenesulfonamide

C18H24N2O4S2 — CID 44579566

IUPACN-(2-hydroxyethyl)-N-methyl-3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)benzenesulfonamide
SMILESCNCc1cc(S(=O)(=O)N(C)CCO)ccc1Oc1ccc(SC)cc1
InChIInChI=1S/C18H24N2O4S2/c1-19-13-14-12-17(26(22,23)20(2)10-11-21)8-9-18(14)24-15-4-6-16(25-3)7-5-15/h4-9,12,19,21H,10-11,13H2,1-3H3
InChIKeyLLPNSVGNDQVJJM-UHFFFAOYSA-N
MW396.53 g/mol
LogP2.53
Rot. Bonds9

About N-(2-hydroxyethyl)-N-methyl-3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)benzenesulfonamide

N-(2-hydroxyethyl)-N-methyl-3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)benzenesulfonamide (PubChem CID 44579566) has the molecular formula C18H24N2O4S2 and a molecular weight of 396.53 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-N-methyl-3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-N-methyl-3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)benzenesulfonamide
PubChem CID44579566
Molecular FormulaC18H24N2O4S2
Molecular Weight396.53 g/mol
Exact Mass396.12
IUPAC NameN-(2-hydroxyethyl)-N-methyl-3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)benzenesulfonamide
SMILESCNCc1cc(S(=O)(=O)N(C)CCO)ccc1Oc1ccc(SC)cc1
InChIInChI=1S/C18H24N2O4S2/c1-19-13-14-12-17(26(22,23)20(2)10-11-21)8-9-18(14)24-15-4-6-16(25-3)7-5-15/h4-9,12,19,21H,10-11,13H2,1-3H3
InChIKeyLLPNSVGNDQVJJM-UHFFFAOYSA-N
XLogP2.53
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-N-methyl-3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)benzenesulfonamide?
The IUPAC name of N-(2-hydroxyethyl)-N-methyl-3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)benzenesulfonamide (CID 44579566) is N-(2-hydroxyethyl)-N-methyl-3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)benzenesulfonamide.
What is the SMILES notation for N-(2-hydroxyethyl)-N-methyl-3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)benzenesulfonamide?
The canonical SMILES for N-(2-hydroxyethyl)-N-methyl-3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)benzenesulfonamide is CNCc1cc(S(=O)(=O)N(C)CCO)ccc1Oc1ccc(SC)cc1.
What is the InChIKey of N-(2-hydroxyethyl)-N-methyl-3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)benzenesulfonamide?
The InChIKey is LLPNSVGNDQVJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4S2/c1-19-13-14-12-17(26(22,23)20(2)10-11-21)8-9-18(14)24-15-4-6-16(25-3)7-5-15/h4-9,12,19,21H,10-11,13H2,1-3H3.
What are the key properties of N-(2-hydroxyethyl)-N-methyl-3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)benzenesulfonamide?
N-(2-hydroxyethyl)-N-methyl-3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)benzenesulfonamide has a molecular weight of 396.53 g/mol, XLogP of 2.53, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-N-methyl-3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)benzenesulfonamide is sourced from PubChem (CID 44579566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).