N-(2-cyanoethyl)-3-[4-(diethylsulfamoyl)phenyl]-N-(oxan-4-yl)propanamide

C21H31N3O4S — CID 56572768

IUPACN-(2-cyanoethyl)-3-[4-(diethylsulfamoyl)phenyl]-N-(oxan-4-yl)propanamide
SMILESCCN(CC)S(=O)(=O)c1ccc(CCC(=O)N(CCC#N)C2CCOCC2)cc1
InChIInChI=1S/C21H31N3O4S/c1-3-23(4-2)29(26,27)20-9-6-18(7-10-20)8-11-21(25)24(15-5-14-22)19-12-16-28-17-13-19/h6-7,9-10,19H,3-5,8,11-13,15-17H2,1-2H3
InChIKeyBPIMIMQSJUZDMQ-UHFFFAOYSA-N
MW421.56 g/mol
LogP2.57
Rot. Bonds10

About N-(2-cyanoethyl)-3-[4-(diethylsulfamoyl)phenyl]-N-(oxan-4-yl)propanamide

N-(2-cyanoethyl)-3-[4-(diethylsulfamoyl)phenyl]-N-(oxan-4-yl)propanamide (PubChem CID 56572768) has the molecular formula C21H31N3O4S and a molecular weight of 421.56 g/mol. Its IUPAC name is N-(2-cyanoethyl)-3-[4-(diethylsulfamoyl)phenyl]-N-(oxan-4-yl)propanamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-3-[4-(diethylsulfamoyl)phenyl]-N-(oxan-4-yl)propanamide
PubChem CID56572768
Molecular FormulaC21H31N3O4S
Molecular Weight421.56 g/mol
Exact Mass421.20
IUPAC NameN-(2-cyanoethyl)-3-[4-(diethylsulfamoyl)phenyl]-N-(oxan-4-yl)propanamide
SMILESCCN(CC)S(=O)(=O)c1ccc(CCC(=O)N(CCC#N)C2CCOCC2)cc1
InChIInChI=1S/C21H31N3O4S/c1-3-23(4-2)29(26,27)20-9-6-18(7-10-20)8-11-21(25)24(15-5-14-22)19-12-16-28-17-13-19/h6-7,9-10,19H,3-5,8,11-13,15-17H2,1-2H3
InChIKeyBPIMIMQSJUZDMQ-UHFFFAOYSA-N
XLogP2.57
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-3-[4-(diethylsulfamoyl)phenyl]-N-(oxan-4-yl)propanamide?
The IUPAC name of N-(2-cyanoethyl)-3-[4-(diethylsulfamoyl)phenyl]-N-(oxan-4-yl)propanamide (CID 56572768) is N-(2-cyanoethyl)-3-[4-(diethylsulfamoyl)phenyl]-N-(oxan-4-yl)propanamide.
What is the SMILES notation for N-(2-cyanoethyl)-3-[4-(diethylsulfamoyl)phenyl]-N-(oxan-4-yl)propanamide?
The canonical SMILES for N-(2-cyanoethyl)-3-[4-(diethylsulfamoyl)phenyl]-N-(oxan-4-yl)propanamide is CCN(CC)S(=O)(=O)c1ccc(CCC(=O)N(CCC#N)C2CCOCC2)cc1.
What is the InChIKey of N-(2-cyanoethyl)-3-[4-(diethylsulfamoyl)phenyl]-N-(oxan-4-yl)propanamide?
The InChIKey is BPIMIMQSJUZDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4S/c1-3-23(4-2)29(26,27)20-9-6-18(7-10-20)8-11-21(25)24(15-5-14-22)19-12-16-28-17-13-19/h6-7,9-10,19H,3-5,8,11-13,15-17H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-3-[4-(diethylsulfamoyl)phenyl]-N-(oxan-4-yl)propanamide?
N-(2-cyanoethyl)-3-[4-(diethylsulfamoyl)phenyl]-N-(oxan-4-yl)propanamide has a molecular weight of 421.56 g/mol, XLogP of 2.57, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-3-[4-(diethylsulfamoyl)phenyl]-N-(oxan-4-yl)propanamide is sourced from PubChem (CID 56572768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).