4-amino-2-cyano-N-pentyl-N-propan-2-ylbenzenesulfonamide

C15H23N3O2S — CID 61112424

IUPAC4-amino-2-cyano-N-pentyl-N-propan-2-ylbenzenesulfonamide
SMILESCCCCCN(C(C)C)S(=O)(=O)c1ccc(N)cc1C#N
InChIInChI=1S/C15H23N3O2S/c1-4-5-6-9-18(12(2)3)21(19,20)15-8-7-14(17)10-13(15)11-16/h7-8,10,12H,4-6,9,17H2,1-3H3
InChIKeyPBQQPWAOHRACKN-UHFFFAOYSA-N
MW309.44 g/mol
LogP2.73
Rot. Bonds7

About 4-amino-2-cyano-N-pentyl-N-propan-2-ylbenzenesulfonamide

4-amino-2-cyano-N-pentyl-N-propan-2-ylbenzenesulfonamide (PubChem CID 61112424) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is 4-amino-2-cyano-N-pentyl-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-amino-2-cyano-N-pentyl-N-propan-2-ylbenzenesulfonamide
PubChem CID61112424
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Name4-amino-2-cyano-N-pentyl-N-propan-2-ylbenzenesulfonamide
SMILESCCCCCN(C(C)C)S(=O)(=O)c1ccc(N)cc1C#N
InChIInChI=1S/C15H23N3O2S/c1-4-5-6-9-18(12(2)3)21(19,20)15-8-7-14(17)10-13(15)11-16/h7-8,10,12H,4-6,9,17H2,1-3H3
InChIKeyPBQQPWAOHRACKN-UHFFFAOYSA-N
XLogP2.73
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-butan-2-yl-N-butyl-2-cyanobenzenesulfonamide
CID 61111292
4-amino-2-cyano-N,N-dimethylbenzenesulfonamide
CID 43256213
2-amino-4-chloro-N-pentyl-N-propan-2-ylbenzenesulfonamide
CID 63401799
5-amino-2,3-dimethyl-N-pentyl-N-propan-2-ylbenzenesulfonamide
CID 61112413
4-amino-2-cyano-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide
CID 61139569
4-amino-2-cyano-N-(cyclopropylmethyl)-N-propylbenzenesulfonamide
CID 43587527
4-amino-2-cyano-N-ethyl-N-(2-ethylbutyl)benzenesulfonamide
CID 43587343
4-amino-2-chloro-N-propan-2-yl-N-propylbenzenesulfonamide
CID 43269143
4-amino-2-cyano-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 112656535
2-[(4-amino-2-cyanophenyl)sulfonyl-propylamino]-N-methylacetamide
CID 61126807
4-amino-N-butan-2-yl-2-cyanobenzenesulfonamide
CID 43255660
3-amino-2-methyl-N-pentyl-N-propan-2-ylbenzenesulfonamide
CID 61112417

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-cyano-N-pentyl-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 4-amino-2-cyano-N-pentyl-N-propan-2-ylbenzenesulfonamide (CID 61112424) is 4-amino-2-cyano-N-pentyl-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-amino-2-cyano-N-pentyl-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-amino-2-cyano-N-pentyl-N-propan-2-ylbenzenesulfonamide is CCCCCN(C(C)C)S(=O)(=O)c1ccc(N)cc1C#N.
What is the InChIKey of 4-amino-2-cyano-N-pentyl-N-propan-2-ylbenzenesulfonamide?
The InChIKey is PBQQPWAOHRACKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-4-5-6-9-18(12(2)3)21(19,20)15-8-7-14(17)10-13(15)11-16/h7-8,10,12H,4-6,9,17H2,1-3H3.
What are the key properties of 4-amino-2-cyano-N-pentyl-N-propan-2-ylbenzenesulfonamide?
4-amino-2-cyano-N-pentyl-N-propan-2-ylbenzenesulfonamide has a molecular weight of 309.44 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-cyano-N-pentyl-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 61112424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).