N-[4-(cyanomethyl)phenyl]-3-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]propanamide

C25H25N3O3S — CID 100796380

IUPACN-[4-(cyanomethyl)phenyl]-3-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]propanamide
SMILESC[C@H](NS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(CC#N)cc2)cc1)c1ccccc1
InChIInChI=1S/C25H25N3O3S/c1-19(22-5-3-2-4-6-22)28-32(30,31)24-14-9-20(10-15-24)11-16-25(29)27-23-12-7-21(8-13-23)17-18-26/h2-10,12-15,19,28H,11,16-17H2,1H3,(H,27,29)/t19-/m0/s1
InChIKeyKZBNBJCANOYTFW-IBGZPJMESA-N
MW447.56 g/mol
LogP4.36
Rot. Bonds9

About N-[4-(cyanomethyl)phenyl]-3-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]propanamide

N-[4-(cyanomethyl)phenyl]-3-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]propanamide (PubChem CID 100796380) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is N-[4-(cyanomethyl)phenyl]-3-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-(cyanomethyl)phenyl]-3-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]propanamide
PubChem CID100796380
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC NameN-[4-(cyanomethyl)phenyl]-3-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]propanamide
SMILESC[C@H](NS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(CC#N)cc2)cc1)c1ccccc1
InChIInChI=1S/C25H25N3O3S/c1-19(22-5-3-2-4-6-22)28-32(30,31)24-14-9-20(10-15-24)11-16-25(29)27-23-12-7-21(8-13-23)17-18-26/h2-10,12-15,19,28H,11,16-17H2,1H3,(H,27,29)/t19-/m0/s1
InChIKeyKZBNBJCANOYTFW-IBGZPJMESA-N
XLogP4.36
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-phenyl-3-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]propanamide
CID 1007033
N-(3-chlorophenyl)-3-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]propanamide
CID 126237934
N-(3-fluorophenyl)-3-[4-(1-phenylethylsulfamoyl)phenyl]propanamide
CID 2954630
N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(1-phenylethylsulfamoyl)phenyl]propanamide
CID 132685123
N-naphthalen-1-yl-3-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]propanamide
CID 126235471
N-(2-bromophenyl)-3-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]propanamide
CID 126242030
N-(3-nitrophenyl)-3-[4-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]propanamide
CID 126244326
N-[4-[[(2S)-butan-2-yl]sulfamoyl]phenyl]-3-phenylpropanamide
CID 1304672
N-[4-(butan-2-ylsulfamoyl)phenyl]-3-phenylpropanamide
CID 2947595
N-(1-phenylethyl)-4-(1,2,2-tricyanoethenylamino)benzenesulfonamide
CID 168608712
methyl 2-[3-[4-(1-phenylethylsulfamoyl)phenyl]propanoylamino]benzoate
CID 2957805
methyl 2-[3-[4-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]propanoylamino]benzoate
CID 2211920

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethyl)phenyl]-3-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]propanamide?
The IUPAC name of N-[4-(cyanomethyl)phenyl]-3-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]propanamide (CID 100796380) is N-[4-(cyanomethyl)phenyl]-3-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]propanamide.
What is the SMILES notation for N-[4-(cyanomethyl)phenyl]-3-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]propanamide?
The canonical SMILES for N-[4-(cyanomethyl)phenyl]-3-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]propanamide is C[C@H](NS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(CC#N)cc2)cc1)c1ccccc1.
What is the InChIKey of N-[4-(cyanomethyl)phenyl]-3-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]propanamide?
The InChIKey is KZBNBJCANOYTFW-IBGZPJMESA-N. The full InChI is InChI=1S/C25H25N3O3S/c1-19(22-5-3-2-4-6-22)28-32(30,31)24-14-9-20(10-15-24)11-16-25(29)27-23-12-7-21(8-13-23)17-18-26/h2-10,12-15,19,28H,11,16-17H2,1H3,(H,27,29)/t19-/m0/s1.
What are the key properties of N-[4-(cyanomethyl)phenyl]-3-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]propanamide?
N-[4-(cyanomethyl)phenyl]-3-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]propanamide has a molecular weight of 447.56 g/mol, XLogP of 4.36, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyanomethyl)phenyl]-3-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]propanamide is sourced from PubChem (CID 100796380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).