N-(2-amino-4-cyanophenyl)butane-1-sulfonamide

C11H15N3O2S — CID 78965267

IUPACN-(2-amino-4-cyanophenyl)butane-1-sulfonamide
SMILESCCCCS(=O)(=O)Nc1ccc(C#N)cc1N
InChIInChI=1S/C11H15N3O2S/c1-2-3-6-17(15,16)14-11-5-4-9(8-12)7-10(11)13/h4-5,7,14H,2-3,6,13H2,1H3
InChIKeyQTNQLNHERBIUCU-UHFFFAOYSA-N
MW253.33 g/mol
LogP1.68
Rot. Bonds5

About N-(2-amino-4-cyanophenyl)butane-1-sulfonamide

N-(2-amino-4-cyanophenyl)butane-1-sulfonamide (PubChem CID 78965267) has the molecular formula C11H15N3O2S and a molecular weight of 253.33 g/mol. Its IUPAC name is N-(2-amino-4-cyanophenyl)butane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-amino-4-cyanophenyl)butane-1-sulfonamide
PubChem CID78965267
Molecular FormulaC11H15N3O2S
Molecular Weight253.33 g/mol
Exact Mass253.09
IUPAC NameN-(2-amino-4-cyanophenyl)butane-1-sulfonamide
SMILESCCCCS(=O)(=O)Nc1ccc(C#N)cc1N
InChIInChI=1S/C11H15N3O2S/c1-2-3-6-17(15,16)14-11-5-4-9(8-12)7-10(11)13/h4-5,7,14H,2-3,6,13H2,1H3
InChIKeyQTNQLNHERBIUCU-UHFFFAOYSA-N
XLogP1.68
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-4-cyanophenyl)-2-pyridin-4-ylethanesulfonamide
CID 78965166
N-[2-amino-4-(trifluoromethyl)phenyl]butane-1-sulfonamide
CID 16774838
N-(2-aminophenyl)butane-1-sulfonamide
CID 16771337
N-(2-cyanophenyl)butane-1-sulfonamide
CID 5065530
3-amino-4-(hexan-2-ylamino)benzonitrile
CID 62196415
N-(2-amino-4-bromophenyl)propane-1-sulfonamide
CID 29008435
3-amino-4-(octan-4-ylamino)benzonitrile
CID 114137975
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1-sulfonamide
CID 43550625
2-amino-4-cyano-N-octylbenzenesulfonamide
CID 115566069
3-amino-4-[[(2S)-pentan-2-yl]amino]benzonitrile
CID 93094065
N-(2-chloro-4-cyanophenyl)-4,4,4-trifluorobutane-1-sulfonamide
CID 103580529
N-(2,4-dichlorophenyl)butane-1-sulfonamide
CID 110757016

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-4-cyanophenyl)butane-1-sulfonamide?
The IUPAC name of N-(2-amino-4-cyanophenyl)butane-1-sulfonamide (CID 78965267) is N-(2-amino-4-cyanophenyl)butane-1-sulfonamide.
What is the SMILES notation for N-(2-amino-4-cyanophenyl)butane-1-sulfonamide?
The canonical SMILES for N-(2-amino-4-cyanophenyl)butane-1-sulfonamide is CCCCS(=O)(=O)Nc1ccc(C#N)cc1N.
What is the InChIKey of N-(2-amino-4-cyanophenyl)butane-1-sulfonamide?
The InChIKey is QTNQLNHERBIUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S/c1-2-3-6-17(15,16)14-11-5-4-9(8-12)7-10(11)13/h4-5,7,14H,2-3,6,13H2,1H3.
What are the key properties of N-(2-amino-4-cyanophenyl)butane-1-sulfonamide?
N-(2-amino-4-cyanophenyl)butane-1-sulfonamide has a molecular weight of 253.33 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-4-cyanophenyl)butane-1-sulfonamide is sourced from PubChem (CID 78965267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).