4-ethoxy-3-methyl-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]benzenesulfonamide

C21H28N2O3S — CID 16890546

IUPAC4-ethoxy-3-methyl-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCCc2ccc(N3CCCC3)cc2)cc1C
InChIInChI=1S/C21H28N2O3S/c1-3-26-21-11-10-20(16-17(21)2)27(24,25)22-13-12-18-6-8-19(9-7-18)23-14-4-5-15-23/h6-11,16,22H,3-5,12-15H2,1-2H3
InChIKeyRJNBUEQQHLZYRE-UHFFFAOYSA-N
MW388.53 g/mol
LogP3.51
Rot. Bonds8

About 4-ethoxy-3-methyl-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]benzenesulfonamide

4-ethoxy-3-methyl-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]benzenesulfonamide (PubChem CID 16890546) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is 4-ethoxy-3-methyl-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-ethoxy-3-methyl-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]benzenesulfonamide
PubChem CID16890546
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC Name4-ethoxy-3-methyl-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCCc2ccc(N3CCCC3)cc2)cc1C
InChIInChI=1S/C21H28N2O3S/c1-3-26-21-11-10-20(16-17(21)2)27(24,25)22-13-12-18-6-8-19(9-7-18)23-14-4-5-15-23/h6-11,16,22H,3-5,12-15H2,1-2H3
InChIKeyRJNBUEQQHLZYRE-UHFFFAOYSA-N
XLogP3.51
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-ethoxy-3-methyl-N-[3-(4-piperidin-1-ylphenyl)propyl]benzenesulfonamide
CID 16891183
4-ethoxy-3-methyl-N-[3-(4-morpholin-4-ylphenyl)propyl]benzenesulfonamide
CID 16891028
N-[3-[4-(azepan-1-yl)phenyl]propyl]-4-methoxy-3-methylbenzenesulfonamide
CID 16890780
4-ethoxy-3-fluoro-N-[2-(4-morpholin-4-ylphenyl)ethyl]benzenesulfonamide
CID 16890649
4-methoxy-3,5-dimethyl-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]benzenesulfonamide
CID 16890547
N-[2-[4-(cyclohexylsulfamoyl)phenyl]ethyl]-4-ethoxy-3-methylbenzenesulfonamide
CID 30126245
4-methyl-N-[2-(4-piperidin-1-ylphenyl)ethyl]benzenesulfonamide
CID 16891081
N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 16890531
N-[2-(cyclohexen-1-yl)ethyl]-4-ethoxy-3-methylbenzenesulfonamide
CID 37478389
4-methoxy-3-methyl-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]benzenesulfonamide
CID 30126227
2-ethoxy-5-methyl-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]benzenesulfonamide
CID 16890303
N-[2-(4-ethoxy-3-methylphenyl)ethyl]-4-methoxybenzenesulfonamide
CID 110788857

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3-methyl-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]benzenesulfonamide?
The IUPAC name of 4-ethoxy-3-methyl-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]benzenesulfonamide (CID 16890546) is 4-ethoxy-3-methyl-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-ethoxy-3-methyl-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-ethoxy-3-methyl-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]benzenesulfonamide is CCOc1ccc(S(=O)(=O)NCCc2ccc(N3CCCC3)cc2)cc1C.
What is the InChIKey of 4-ethoxy-3-methyl-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]benzenesulfonamide?
The InChIKey is RJNBUEQQHLZYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-3-26-21-11-10-20(16-17(21)2)27(24,25)22-13-12-18-6-8-19(9-7-18)23-14-4-5-15-23/h6-11,16,22H,3-5,12-15H2,1-2H3.
What are the key properties of 4-ethoxy-3-methyl-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]benzenesulfonamide?
4-ethoxy-3-methyl-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]benzenesulfonamide has a molecular weight of 388.53 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3-methyl-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 16890546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).