4-amino-2-cyano-N-pent-4-ynylbenzenesulfonamide

C12H13N3O2S — CID 106219873

IUPAC4-amino-2-cyano-N-pent-4-ynylbenzenesulfonamide
SMILESC#CCCCNS(=O)(=O)c1ccc(N)cc1C#N
InChIInChI=1S/C12H13N3O2S/c1-2-3-4-7-15-18(16,17)12-6-5-11(14)8-10(12)9-13/h1,5-6,8,15H,3-4,7,14H2
InChIKeySZIRPTCEZMWSHF-UHFFFAOYSA-N
MW263.32 g/mol
LogP0.83
Rot. Bonds5

About 4-amino-2-cyano-N-pent-4-ynylbenzenesulfonamide

4-amino-2-cyano-N-pent-4-ynylbenzenesulfonamide (PubChem CID 106219873) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 4-amino-2-cyano-N-pent-4-ynylbenzenesulfonamide.

Molecular Properties

Compound Name4-amino-2-cyano-N-pent-4-ynylbenzenesulfonamide
PubChem CID106219873
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name4-amino-2-cyano-N-pent-4-ynylbenzenesulfonamide
SMILESC#CCCCNS(=O)(=O)c1ccc(N)cc1C#N
InChIInChI=1S/C12H13N3O2S/c1-2-3-4-7-15-18(16,17)12-6-5-11(14)8-10(12)9-13/h1,5-6,8,15H,3-4,7,14H2
InChIKeySZIRPTCEZMWSHF-UHFFFAOYSA-N
XLogP0.83
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-cyano-N-ethylbenzenesulfonamide
CID 43255698
4-amino-2-cyano-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 62636597
4-amino-2-cyano-N-(2-cyclohexylethyl)benzenesulfonamide
CID 60921087
2-amino-4-bromo-N-pent-4-ynylbenzenesulfonamide
CID 114159863
4-amino-2-cyano-N-[(1-methylcyclopentyl)methyl]benzenesulfonamide
CID 63822731
4-amino-2-cyano-N-[(2R)-2-hydroxypropyl]benzenesulfonamide
CID 93081252
5-amino-N-hex-5-ynyl-2-methoxybenzenesulfonamide
CID 106208472
3-amino-2,4-difluoro-N-pent-4-ynylbenzenesulfonamide
CID 114159860
3-[(4-amino-2-cyanophenyl)sulfonylamino]-2,2-dimethylpropanamide
CID 106274839
3-[(4-amino-2-cyanophenyl)sulfonylamino]-2-hydroxypropanamide
CID 106164933
2-amino-5-bromo-N-hex-5-ynylbenzenesulfonamide
CID 114158353
2-cyano-N-pent-4-ynylpyridine-3-sulfonamide
CID 106546358

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-cyano-N-pent-4-ynylbenzenesulfonamide?
The IUPAC name of 4-amino-2-cyano-N-pent-4-ynylbenzenesulfonamide (CID 106219873) is 4-amino-2-cyano-N-pent-4-ynylbenzenesulfonamide.
What is the SMILES notation for 4-amino-2-cyano-N-pent-4-ynylbenzenesulfonamide?
The canonical SMILES for 4-amino-2-cyano-N-pent-4-ynylbenzenesulfonamide is C#CCCCNS(=O)(=O)c1ccc(N)cc1C#N.
What is the InChIKey of 4-amino-2-cyano-N-pent-4-ynylbenzenesulfonamide?
The InChIKey is SZIRPTCEZMWSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-2-3-4-7-15-18(16,17)12-6-5-11(14)8-10(12)9-13/h1,5-6,8,15H,3-4,7,14H2.
What are the key properties of 4-amino-2-cyano-N-pent-4-ynylbenzenesulfonamide?
4-amino-2-cyano-N-pent-4-ynylbenzenesulfonamide has a molecular weight of 263.32 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-cyano-N-pent-4-ynylbenzenesulfonamide is sourced from PubChem (CID 106219873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).