N-(cyanomethyl)-4-methyl-2-[3-[4-(3-morpholin-4-ylpropylsulfamoyl)phenyl]phenyl]pentanamide

C27H36N4O4S — CID 10118463

IUPACN-(cyanomethyl)-4-methyl-2-[3-[4-(3-morpholin-4-ylpropylsulfamoyl)phenyl]phenyl]pentanamide
SMILESCC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(S(=O)(=O)NCCCN3CCOCC3)cc2)c1
InChIInChI=1S/C27H36N4O4S/c1-21(2)19-26(27(32)29-13-11-28)24-6-3-5-23(20-24)22-7-9-25(10-8-22)36(33,34)30-12-4-14-31-15-17-35-18-16-31/h3,5-10,20-21,26,30H,4,12-19H2,1-2H3,(H,29,32)
InChIKeyWHOKZHNRITYWPX-UHFFFAOYSA-N
MW512.68 g/mol
LogP3.12
Rot. Bonds12

About N-(cyanomethyl)-4-methyl-2-[3-[4-(3-morpholin-4-ylpropylsulfamoyl)phenyl]phenyl]pentanamide

N-(cyanomethyl)-4-methyl-2-[3-[4-(3-morpholin-4-ylpropylsulfamoyl)phenyl]phenyl]pentanamide (PubChem CID 10118463) has the molecular formula C27H36N4O4S and a molecular weight of 512.68 g/mol. Its IUPAC name is N-(cyanomethyl)-4-methyl-2-[3-[4-(3-morpholin-4-ylpropylsulfamoyl)phenyl]phenyl]pentanamide.

Molecular Properties

Compound NameN-(cyanomethyl)-4-methyl-2-[3-[4-(3-morpholin-4-ylpropylsulfamoyl)phenyl]phenyl]pentanamide
PubChem CID10118463
Molecular FormulaC27H36N4O4S
Molecular Weight512.68 g/mol
Exact Mass512.25
IUPAC NameN-(cyanomethyl)-4-methyl-2-[3-[4-(3-morpholin-4-ylpropylsulfamoyl)phenyl]phenyl]pentanamide
SMILESCC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(S(=O)(=O)NCCCN3CCOCC3)cc2)c1
InChIInChI=1S/C27H36N4O4S/c1-21(2)19-26(27(32)29-13-11-28)24-6-3-5-23(20-24)22-7-9-25(10-8-22)36(33,34)30-12-4-14-31-15-17-35-18-16-31/h3,5-10,20-21,26,30H,4,12-19H2,1-2H3,(H,29,32)
InChIKeyWHOKZHNRITYWPX-UHFFFAOYSA-N
XLogP3.12
TPSA111.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.68
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(cyanomethyl)-4-methyl-2-[3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]pentanamide
CID 10227006
2-[3-(4-aminophenyl)phenyl]-N-(cyanomethyl)-4-methylpentanamide
CID 18628689
(2R)-2-[3-[4-(4-tert-butylpiperazin-1-yl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide
CID 11070333
N-(cyanomethyl)-2-[3-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]phenyl]-4-methylpentanamide
CID 10182349
4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]benzoic acid;N,1-dimethylpyrrolidin-3-amine
CID 172682550
tert-butyl N-[4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenyl]-N-methylcarbamate
CID 87717486
4-(1-hydroxyethyl)-N-(2-morpholin-4-ylethyl)benzenesulfonamide
CID 43507444
tert-butyl N-[4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenyl]carbamate
CID 18628712
4-hydroxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 43348296
N-(cyanomethyl)-4-methyl-2-phenylpentanamide
CID 173145638
N-(cyanomethyl)-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-3-phenylpropanamide
CID 10972182
3-amino-4-hydroxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 43348206

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-4-methyl-2-[3-[4-(3-morpholin-4-ylpropylsulfamoyl)phenyl]phenyl]pentanamide?
The IUPAC name of N-(cyanomethyl)-4-methyl-2-[3-[4-(3-morpholin-4-ylpropylsulfamoyl)phenyl]phenyl]pentanamide (CID 10118463) is N-(cyanomethyl)-4-methyl-2-[3-[4-(3-morpholin-4-ylpropylsulfamoyl)phenyl]phenyl]pentanamide.
What is the SMILES notation for N-(cyanomethyl)-4-methyl-2-[3-[4-(3-morpholin-4-ylpropylsulfamoyl)phenyl]phenyl]pentanamide?
The canonical SMILES for N-(cyanomethyl)-4-methyl-2-[3-[4-(3-morpholin-4-ylpropylsulfamoyl)phenyl]phenyl]pentanamide is CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(S(=O)(=O)NCCCN3CCOCC3)cc2)c1.
What is the InChIKey of N-(cyanomethyl)-4-methyl-2-[3-[4-(3-morpholin-4-ylpropylsulfamoyl)phenyl]phenyl]pentanamide?
The InChIKey is WHOKZHNRITYWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O4S/c1-21(2)19-26(27(32)29-13-11-28)24-6-3-5-23(20-24)22-7-9-25(10-8-22)36(33,34)30-12-4-14-31-15-17-35-18-16-31/h3,5-10,20-21,26,30H,4,12-19H2,1-2H3,(H,29,32).
What are the key properties of N-(cyanomethyl)-4-methyl-2-[3-[4-(3-morpholin-4-ylpropylsulfamoyl)phenyl]phenyl]pentanamide?
N-(cyanomethyl)-4-methyl-2-[3-[4-(3-morpholin-4-ylpropylsulfamoyl)phenyl]phenyl]pentanamide has a molecular weight of 512.68 g/mol, XLogP of 3.12, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-4-methyl-2-[3-[4-(3-morpholin-4-ylpropylsulfamoyl)phenyl]phenyl]pentanamide is sourced from PubChem (CID 10118463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).