3-[4-(tert-butylsulfamoyl)phenyl]-N-(5-chloro-2-phenoxyphenyl)propanamide

C25H27ClN2O4S — CID 1007860

IUPAC3-[4-(tert-butylsulfamoyl)phenyl]-N-(5-chloro-2-phenoxyphenyl)propanamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(CCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1
InChIInChI=1S/C25H27ClN2O4S/c1-25(2,3)28-33(30,31)21-13-9-18(10-14-21)11-16-24(29)27-22-17-19(26)12-15-23(22)32-20-7-5-4-6-8-20/h4-10,12-15,17,28H,11,16H2,1-3H3,(H,27,29)
InChIKeyDINPPMWKQISYMO-UHFFFAOYSA-N
MW487.02 g/mol
LogP5.78
Rot. Bonds8

About 3-[4-(tert-butylsulfamoyl)phenyl]-N-(5-chloro-2-phenoxyphenyl)propanamide

3-[4-(tert-butylsulfamoyl)phenyl]-N-(5-chloro-2-phenoxyphenyl)propanamide (PubChem CID 1007860) has the molecular formula C25H27ClN2O4S and a molecular weight of 487.02 g/mol. Its IUPAC name is 3-[4-(tert-butylsulfamoyl)phenyl]-N-(5-chloro-2-phenoxyphenyl)propanamide.

Molecular Properties

Compound Name3-[4-(tert-butylsulfamoyl)phenyl]-N-(5-chloro-2-phenoxyphenyl)propanamide
PubChem CID1007860
Molecular FormulaC25H27ClN2O4S
Molecular Weight487.02 g/mol
Exact Mass486.14
IUPAC Name3-[4-(tert-butylsulfamoyl)phenyl]-N-(5-chloro-2-phenoxyphenyl)propanamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(CCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1
InChIInChI=1S/C25H27ClN2O4S/c1-25(2,3)28-33(30,31)21-13-9-18(10-14-21)11-16-24(29)27-22-17-19(26)12-15-23(22)32-20-7-5-4-6-8-20/h4-10,12-15,17,28H,11,16H2,1-3H3,(H,27,29)
InChIKeyDINPPMWKQISYMO-UHFFFAOYSA-N
XLogP5.78
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.02
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(tert-butylsulfamoyl)phenyl]-N-(5-chloro-2-phenoxyphenyl)propanamide?
The IUPAC name of 3-[4-(tert-butylsulfamoyl)phenyl]-N-(5-chloro-2-phenoxyphenyl)propanamide (CID 1007860) is 3-[4-(tert-butylsulfamoyl)phenyl]-N-(5-chloro-2-phenoxyphenyl)propanamide.
What is the SMILES notation for 3-[4-(tert-butylsulfamoyl)phenyl]-N-(5-chloro-2-phenoxyphenyl)propanamide?
The canonical SMILES for 3-[4-(tert-butylsulfamoyl)phenyl]-N-(5-chloro-2-phenoxyphenyl)propanamide is CC(C)(C)NS(=O)(=O)c1ccc(CCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1.
What is the InChIKey of 3-[4-(tert-butylsulfamoyl)phenyl]-N-(5-chloro-2-phenoxyphenyl)propanamide?
The InChIKey is DINPPMWKQISYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O4S/c1-25(2,3)28-33(30,31)21-13-9-18(10-14-21)11-16-24(29)27-22-17-19(26)12-15-23(22)32-20-7-5-4-6-8-20/h4-10,12-15,17,28H,11,16H2,1-3H3,(H,27,29).
What are the key properties of 3-[4-(tert-butylsulfamoyl)phenyl]-N-(5-chloro-2-phenoxyphenyl)propanamide?
3-[4-(tert-butylsulfamoyl)phenyl]-N-(5-chloro-2-phenoxyphenyl)propanamide has a molecular weight of 487.02 g/mol, XLogP of 5.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(tert-butylsulfamoyl)phenyl]-N-(5-chloro-2-phenoxyphenyl)propanamide is sourced from PubChem (CID 1007860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).