[5-cyano-2-(3-propan-2-yloxypropylamino)phenyl]methanesulfonamide

C14H21N3O3S — CID 127266746

IUPAC[5-cyano-2-(3-propan-2-yloxypropylamino)phenyl]methanesulfonamide
SMILESCC(C)OCCCNc1ccc(C#N)cc1CS(N)(=O)=O
InChIInChI=1S/C14H21N3O3S/c1-11(2)20-7-3-6-17-14-5-4-12(9-15)8-13(14)10-21(16,18)19/h4-5,8,11,17H,3,6-7,10H2,1-2H3,(H2,16,18,19)
InChIKeyGIPBATQRSNRKAH-UHFFFAOYSA-N
MW311.41 g/mol
LogP1.57
Rot. Bonds8

About [5-cyano-2-(3-propan-2-yloxypropylamino)phenyl]methanesulfonamide

[5-cyano-2-(3-propan-2-yloxypropylamino)phenyl]methanesulfonamide (PubChem CID 127266746) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is [5-cyano-2-(3-propan-2-yloxypropylamino)phenyl]methanesulfonamide.

Molecular Properties

Compound Name[5-cyano-2-(3-propan-2-yloxypropylamino)phenyl]methanesulfonamide
PubChem CID127266746
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name[5-cyano-2-(3-propan-2-yloxypropylamino)phenyl]methanesulfonamide
SMILESCC(C)OCCCNc1ccc(C#N)cc1CS(N)(=O)=O
InChIInChI=1S/C14H21N3O3S/c1-11(2)20-7-3-6-17-14-5-4-12(9-15)8-13(14)10-21(16,18)19/h4-5,8,11,17H,3,6-7,10H2,1-2H3,(H2,16,18,19)
InChIKeyGIPBATQRSNRKAH-UHFFFAOYSA-N
XLogP1.57
TPSA105.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-acetyl-3-(3-propan-2-yloxypropylamino)benzonitrile
CID 133465855
2-chloro-5-cyano-N-(3-propan-2-yloxypropyl)benzenesulfonamide
CID 104918508
N-(5-cyano-2-methylphenyl)-2-propan-2-yloxyethanesulfonamide
CID 79594122
3-amino-4-(3-methoxypropylamino)benzonitrile
CID 43518151
2-(4-cyano-2-methoxyanilino)ethanesulfonamide
CID 114385179
3-bromo-4-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile
CID 82712882
3-(5-cyano-2-methylphenoxy)propane-1-sulfonamide
CID 107661811
3-bromo-4-(2-propan-2-ylsulfonylethylamino)benzonitrile
CID 107789472
[5-cyano-2-[(3-methyl-3-phenylcyclobutyl)amino]phenyl]methanesulfonamide
CID 166251511
4-bromo-1-N-(4-propan-2-yloxybutyl)benzene-1,2-diamine
CID 106006879
[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 4-cyanobenzoate
CID 9201990
4-(3-methoxypropylamino)-3-nitrobenzonitrile
CID 39771872

Frequently Asked Questions

What is the IUPAC name of [5-cyano-2-(3-propan-2-yloxypropylamino)phenyl]methanesulfonamide?
The IUPAC name of [5-cyano-2-(3-propan-2-yloxypropylamino)phenyl]methanesulfonamide (CID 127266746) is [5-cyano-2-(3-propan-2-yloxypropylamino)phenyl]methanesulfonamide.
What is the SMILES notation for [5-cyano-2-(3-propan-2-yloxypropylamino)phenyl]methanesulfonamide?
The canonical SMILES for [5-cyano-2-(3-propan-2-yloxypropylamino)phenyl]methanesulfonamide is CC(C)OCCCNc1ccc(C#N)cc1CS(N)(=O)=O.
What is the InChIKey of [5-cyano-2-(3-propan-2-yloxypropylamino)phenyl]methanesulfonamide?
The InChIKey is GIPBATQRSNRKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-11(2)20-7-3-6-17-14-5-4-12(9-15)8-13(14)10-21(16,18)19/h4-5,8,11,17H,3,6-7,10H2,1-2H3,(H2,16,18,19).
What are the key properties of [5-cyano-2-(3-propan-2-yloxypropylamino)phenyl]methanesulfonamide?
[5-cyano-2-(3-propan-2-yloxypropylamino)phenyl]methanesulfonamide has a molecular weight of 311.41 g/mol, XLogP of 1.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyano-2-(3-propan-2-yloxypropylamino)phenyl]methanesulfonamide is sourced from PubChem (CID 127266746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).