N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]propan-2-yl]cyclopropanesulfonamide

C22H25NO3S — CID 66635093

IUPACN-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]propan-2-yl]cyclopropanesulfonamide
SMILESCCOc1ccc(C#Cc2ccc(CC(C)NS(=O)(=O)C3CC3)cc2)cc1
InChIInChI=1S/C22H25NO3S/c1-3-26-21-12-10-19(11-13-21)5-4-18-6-8-20(9-7-18)16-17(2)23-27(24,25)22-14-15-22/h6-13,17,22-23H,3,14-16H2,1-2H3
InChIKeyFENGDXWBTGZGEH-UHFFFAOYSA-N
MW383.51 g/mol
LogP3.50
Rot. Bonds7

About N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]propan-2-yl]cyclopropanesulfonamide

N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]propan-2-yl]cyclopropanesulfonamide (PubChem CID 66635093) has the molecular formula C22H25NO3S and a molecular weight of 383.51 g/mol. Its IUPAC name is N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]propan-2-yl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]propan-2-yl]cyclopropanesulfonamide
PubChem CID66635093
Molecular FormulaC22H25NO3S
Molecular Weight383.51 g/mol
Exact Mass383.16
IUPAC NameN-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]propan-2-yl]cyclopropanesulfonamide
SMILESCCOc1ccc(C#Cc2ccc(CC(C)NS(=O)(=O)C3CC3)cc2)cc1
InChIInChI=1S/C22H25NO3S/c1-3-26-21-12-10-19(11-13-21)5-4-18-6-8-20(9-7-18)16-17(2)23-27(24,25)22-14-15-22/h6-13,17,22-23H,3,14-16H2,1-2H3
InChIKeyFENGDXWBTGZGEH-UHFFFAOYSA-N
XLogP3.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]propan-2-yl]cyclopropanesulfonamide?
The IUPAC name of N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]propan-2-yl]cyclopropanesulfonamide (CID 66635093) is N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]propan-2-yl]cyclopropanesulfonamide.
What is the SMILES notation for N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]propan-2-yl]cyclopropanesulfonamide?
The canonical SMILES for N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]propan-2-yl]cyclopropanesulfonamide is CCOc1ccc(C#Cc2ccc(CC(C)NS(=O)(=O)C3CC3)cc2)cc1.
What is the InChIKey of N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]propan-2-yl]cyclopropanesulfonamide?
The InChIKey is FENGDXWBTGZGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3S/c1-3-26-21-12-10-19(11-13-21)5-4-18-6-8-20(9-7-18)16-17(2)23-27(24,25)22-14-15-22/h6-13,17,22-23H,3,14-16H2,1-2H3.
What are the key properties of N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]propan-2-yl]cyclopropanesulfonamide?
N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]propan-2-yl]cyclopropanesulfonamide has a molecular weight of 383.51 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]propan-2-yl]cyclopropanesulfonamide is sourced from PubChem (CID 66635093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).