2-amino-N-(2-but-3-enoxyethyl)-4-cyanobenzenesulfonamide

C13H17N3O3S — CID 106392608

IUPAC2-amino-N-(2-but-3-enoxyethyl)-4-cyanobenzenesulfonamide
SMILESC=CCCOCCNS(=O)(=O)c1ccc(C#N)cc1N
InChIInChI=1S/C13H17N3O3S/c1-2-3-7-19-8-6-16-20(17,18)13-5-4-11(10-14)9-12(13)15/h2,4-5,9,16H,1,3,6-8,15H2
InChIKeyGALPTNBSXVARCO-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.01
Rot. Bonds8

About 2-amino-N-(2-but-3-enoxyethyl)-4-cyanobenzenesulfonamide

2-amino-N-(2-but-3-enoxyethyl)-4-cyanobenzenesulfonamide (PubChem CID 106392608) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 2-amino-N-(2-but-3-enoxyethyl)-4-cyanobenzenesulfonamide.

Molecular Properties

Compound Name2-amino-N-(2-but-3-enoxyethyl)-4-cyanobenzenesulfonamide
PubChem CID106392608
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name2-amino-N-(2-but-3-enoxyethyl)-4-cyanobenzenesulfonamide
SMILESC=CCCOCCNS(=O)(=O)c1ccc(C#N)cc1N
InChIInChI=1S/C13H17N3O3S/c1-2-3-7-19-8-6-16-20(17,18)13-5-4-11(10-14)9-12(13)15/h2,4-5,9,16H,1,3,6-8,15H2
InChIKeyGALPTNBSXVARCO-UHFFFAOYSA-N
XLogP1.01
TPSA105.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-amino-N-(2-but-3-enoxyethyl)-2,4-difluorobenzenesulfonamide
CID 106392799
N-(2-but-3-enoxyethyl)-2-cyanopyridine-3-sulfonamide
CID 106546607
2-amino-4-cyano-N-octylbenzenesulfonamide
CID 115566069
3-amino-N-(2-but-3-enoxyethyl)-4-fluorobenzenesulfonamide
CID 106392666
2-amino-4-cyano-N-(2-pyridin-4-ylethyl)benzenesulfonamide
CID 64899992
2-amino-4-cyano-N-(5,5,5-trifluoropentyl)benzenesulfonamide
CID 115515150
tert-butyl N-[2-[(2-amino-4-cyanophenyl)sulfonylamino]ethyl]carbamate
CID 104932801
4-(2-but-3-enoxyethylamino)-3-chlorobenzonitrile
CID 106399082
3-[2-(2-but-3-enoxyethylamino)ethylsulfonyl]benzonitrile
CID 106401783
2-amino-4-cyano-N-(2-methoxypropyl)benzenesulfonamide
CID 102694330
N-(2-butoxyethyl)-2-chloro-4-cyanobenzenesulfonamide
CID 103989243
4-cyano-N-[2-[2-(dimethylamino)ethoxy]ethyl]-2-methylbenzenesulfonamide
CID 103080918

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(2-but-3-enoxyethyl)-4-cyanobenzenesulfonamide?
The IUPAC name of 2-amino-N-(2-but-3-enoxyethyl)-4-cyanobenzenesulfonamide (CID 106392608) is 2-amino-N-(2-but-3-enoxyethyl)-4-cyanobenzenesulfonamide.
What is the SMILES notation for 2-amino-N-(2-but-3-enoxyethyl)-4-cyanobenzenesulfonamide?
The canonical SMILES for 2-amino-N-(2-but-3-enoxyethyl)-4-cyanobenzenesulfonamide is C=CCCOCCNS(=O)(=O)c1ccc(C#N)cc1N.
What is the InChIKey of 2-amino-N-(2-but-3-enoxyethyl)-4-cyanobenzenesulfonamide?
The InChIKey is GALPTNBSXVARCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-2-3-7-19-8-6-16-20(17,18)13-5-4-11(10-14)9-12(13)15/h2,4-5,9,16H,1,3,6-8,15H2.
What are the key properties of 2-amino-N-(2-but-3-enoxyethyl)-4-cyanobenzenesulfonamide?
2-amino-N-(2-but-3-enoxyethyl)-4-cyanobenzenesulfonamide has a molecular weight of 295.36 g/mol, XLogP of 1.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(2-but-3-enoxyethyl)-4-cyanobenzenesulfonamide is sourced from PubChem (CID 106392608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).