N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(3-ethyl-4-methyl-1,2-oxazol-5-yl)-2-methylbenzenesulfonamide

C23H28N2O5S — CID 50902426

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-5-(3-ethyl-4-methyl-1,2-oxazol-5-yl)-2-methylbenzenesulfonamide
SMILESCCc1noc(-c2ccc(C)c(S(=O)(=O)NCCc3ccc(OC)c(OC)c3)c2)c1C
InChIInChI=1S/C23H28N2O5S/c1-6-19-16(3)23(30-25-19)18-9-7-15(2)22(14-18)31(26,27)24-12-11-17-8-10-20(28-4)21(13-17)29-5/h7-10,13-14,24H,6,11-12H2,1-5H3
InChIKeyZMCZDYOAUMIBDP-UHFFFAOYSA-N
MW444.55 g/mol
LogP4.06
Rot. Bonds9

About N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(3-ethyl-4-methyl-1,2-oxazol-5-yl)-2-methylbenzenesulfonamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(3-ethyl-4-methyl-1,2-oxazol-5-yl)-2-methylbenzenesulfonamide (PubChem CID 50902426) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(3-ethyl-4-methyl-1,2-oxazol-5-yl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-5-(3-ethyl-4-methyl-1,2-oxazol-5-yl)-2-methylbenzenesulfonamide
PubChem CID50902426
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-5-(3-ethyl-4-methyl-1,2-oxazol-5-yl)-2-methylbenzenesulfonamide
SMILESCCc1noc(-c2ccc(C)c(S(=O)(=O)NCCc3ccc(OC)c(OC)c3)c2)c1C
InChIInChI=1S/C23H28N2O5S/c1-6-19-16(3)23(30-25-19)18-9-7-15(2)22(14-18)31(26,27)24-12-11-17-8-10-20(28-4)21(13-17)29-5/h7-10,13-14,24H,6,11-12H2,1-5H3
InChIKeyZMCZDYOAUMIBDP-UHFFFAOYSA-N
XLogP4.06
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide
CID 20974200
5-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dimethylbenzenesulfonamide
CID 91758594
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide
CID 2961539
N-[2-(diethylamino)ethyl]-5-(3,4-dimethyl-1,2-oxazol-5-yl)-2-methoxybenzenesulfonamide
CID 20936548
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-2,6-dimethylbenzenesulfonamide
CID 94143746
2,3,4-trichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]benzenesulfonamide
CID 2729546
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-propylbenzenesulfonamide
CID 19680884
5-(3,4-dimethyl-1,2-oxazol-5-yl)-N-[(4-fluorophenyl)methyl]-2-methylbenzenesulfonamide
CID 20935524
1-(1,2-benzoxazol-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]methanesulfonamide
CID 90624426
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide
CID 50838999
N-(5-chloro-2-methoxyphenyl)-5-(3,4-dimethyl-1,2-oxazol-5-yl)-2-methylbenzenesulfonamide
CID 20935532
5-(3,4-dimethyl-1,2-oxazol-5-yl)-2-methoxy-N-[(2-methylphenyl)methyl]benzenesulfonamide
CID 20936573

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(3-ethyl-4-methyl-1,2-oxazol-5-yl)-2-methylbenzenesulfonamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(3-ethyl-4-methyl-1,2-oxazol-5-yl)-2-methylbenzenesulfonamide (CID 50902426) is N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(3-ethyl-4-methyl-1,2-oxazol-5-yl)-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(3-ethyl-4-methyl-1,2-oxazol-5-yl)-2-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(3-ethyl-4-methyl-1,2-oxazol-5-yl)-2-methylbenzenesulfonamide is CCc1noc(-c2ccc(C)c(S(=O)(=O)NCCc3ccc(OC)c(OC)c3)c2)c1C.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(3-ethyl-4-methyl-1,2-oxazol-5-yl)-2-methylbenzenesulfonamide?
The InChIKey is ZMCZDYOAUMIBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-6-19-16(3)23(30-25-19)18-9-7-15(2)22(14-18)31(26,27)24-12-11-17-8-10-20(28-4)21(13-17)29-5/h7-10,13-14,24H,6,11-12H2,1-5H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(3-ethyl-4-methyl-1,2-oxazol-5-yl)-2-methylbenzenesulfonamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(3-ethyl-4-methyl-1,2-oxazol-5-yl)-2-methylbenzenesulfonamide has a molecular weight of 444.55 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(3-ethyl-4-methyl-1,2-oxazol-5-yl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 50902426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).