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

C22H27NO3S — CID 66635092

IUPACN-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]propan-2-yl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NC(C)Cc1ccc(C#Cc2ccc(OCC)cc2)cc1
InChIInChI=1S/C22H27NO3S/c1-4-16-27(24,25)23-18(3)17-21-10-8-19(9-11-21)6-7-20-12-14-22(15-13-20)26-5-2/h8-15,18,23H,4-5,16-17H2,1-3H3
InChIKeyUOFQXEVRYNYLEF-UHFFFAOYSA-N
MW385.53 g/mol
LogP3.75
Rot. Bonds8

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

N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]propan-2-yl]propane-1-sulfonamide (PubChem CID 66635092) has the molecular formula C22H27NO3S and a molecular weight of 385.53 g/mol. Its IUPAC name is N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]propan-2-yl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]propan-2-yl]propane-1-sulfonamide
PubChem CID66635092
Molecular FormulaC22H27NO3S
Molecular Weight385.53 g/mol
Exact Mass385.17
IUPAC NameN-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]propan-2-yl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NC(C)Cc1ccc(C#Cc2ccc(OCC)cc2)cc1
InChIInChI=1S/C22H27NO3S/c1-4-16-27(24,25)23-18(3)17-21-10-8-19(9-11-21)6-7-20-12-14-22(15-13-20)26-5-2/h8-15,18,23H,4-5,16-17H2,1-3H3
InChIKeyUOFQXEVRYNYLEF-UHFFFAOYSA-N
XLogP3.75
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 53.75
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]propane-1-sulfonamide?
The IUPAC name of N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]propan-2-yl]propane-1-sulfonamide (CID 66635092) is N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]propan-2-yl]propane-1-sulfonamide.
What is the SMILES notation for N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]propan-2-yl]propane-1-sulfonamide?
The canonical SMILES for N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]propan-2-yl]propane-1-sulfonamide is CCCS(=O)(=O)NC(C)Cc1ccc(C#Cc2ccc(OCC)cc2)cc1.
What is the InChIKey of N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]propan-2-yl]propane-1-sulfonamide?
The InChIKey is UOFQXEVRYNYLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3S/c1-4-16-27(24,25)23-18(3)17-21-10-8-19(9-11-21)6-7-20-12-14-22(15-13-20)26-5-2/h8-15,18,23H,4-5,16-17H2,1-3H3.
What are the key properties of N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]propan-2-yl]propane-1-sulfonamide?
N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]propan-2-yl]propane-1-sulfonamide has a molecular weight of 385.53 g/mol, XLogP of 3.75, 8 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]propane-1-sulfonamide is sourced from PubChem (CID 66635092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).