5-amino-2-(2-but-3-enoxyethylamino)benzenesulfonamide

C12H19N3O3S — CID 106394307

IUPAC5-amino-2-(2-but-3-enoxyethylamino)benzenesulfonamide
SMILESC=CCCOCCNc1ccc(N)cc1S(N)(=O)=O
InChIInChI=1S/C12H19N3O3S/c1-2-3-7-18-8-6-15-11-5-4-10(13)9-12(11)19(14,16)17/h2,4-5,9,15H,1,3,6-8,13H2,(H2,14,16,17)
InChIKeyQRLQLGWQJWQCJN-UHFFFAOYSA-N
MW285.37 g/mol
LogP0.92
Rot. Bonds8

About 5-amino-2-(2-but-3-enoxyethylamino)benzenesulfonamide

5-amino-2-(2-but-3-enoxyethylamino)benzenesulfonamide (PubChem CID 106394307) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 5-amino-2-(2-but-3-enoxyethylamino)benzenesulfonamide.

Molecular Properties

Compound Name5-amino-2-(2-but-3-enoxyethylamino)benzenesulfonamide
PubChem CID106394307
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name5-amino-2-(2-but-3-enoxyethylamino)benzenesulfonamide
SMILESC=CCCOCCNc1ccc(N)cc1S(N)(=O)=O
InChIInChI=1S/C12H19N3O3S/c1-2-3-7-18-8-6-15-11-5-4-10(13)9-12(11)19(14,16)17/h2,4-5,9,15H,1,3,6-8,13H2,(H2,14,16,17)
InChIKeyQRLQLGWQJWQCJN-UHFFFAOYSA-N
XLogP0.92
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 50.92
H-Bond Donors ≤ 53
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-3-(2-but-3-enoxyethylamino)-2-methylbenzenesulfonamide
CID 106394421
5-amino-2-(2-ethylsulfinylethylamino)benzenesulfonamide
CID 113494452
4-N-(2-but-3-enoxyethyl)benzene-1,4-disulfonamide
CID 103854020
5-amino-2-[3-(methanesulfonamido)propylamino]benzenesulfonamide
CID 106333697
3-N-(2-but-3-enoxyethyl)pyridine-2,3-diamine
CID 106394504
1-N-(2-but-3-enoxyethyl)-3-chlorobenzene-1,2-diamine
CID 106394473
4-(2-but-3-enoxyethylamino)-3-chlorobenzonitrile
CID 106399082
5-amino-N-(2-but-3-enoxyethyl)-2-chlorobenzamide
CID 106391871
5-amino-2-(7-methyloctylamino)benzenesulfonamide
CID 107814721
3-[2-(4-amino-2-sulfamoylanilino)ethyl]-1,1-dimethylurea
CID 83116433
4-(2-but-3-enoxyethylamino)-3-nitrobenzamide
CID 103853769
4-(2-but-3-enoxyethylamino)-3-nitrobenzaldehyde
CID 106405179

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(2-but-3-enoxyethylamino)benzenesulfonamide?
The IUPAC name of 5-amino-2-(2-but-3-enoxyethylamino)benzenesulfonamide (CID 106394307) is 5-amino-2-(2-but-3-enoxyethylamino)benzenesulfonamide.
What is the SMILES notation for 5-amino-2-(2-but-3-enoxyethylamino)benzenesulfonamide?
The canonical SMILES for 5-amino-2-(2-but-3-enoxyethylamino)benzenesulfonamide is C=CCCOCCNc1ccc(N)cc1S(N)(=O)=O.
What is the InChIKey of 5-amino-2-(2-but-3-enoxyethylamino)benzenesulfonamide?
The InChIKey is QRLQLGWQJWQCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-2-3-7-18-8-6-15-11-5-4-10(13)9-12(11)19(14,16)17/h2,4-5,9,15H,1,3,6-8,13H2,(H2,14,16,17).
What are the key properties of 5-amino-2-(2-but-3-enoxyethylamino)benzenesulfonamide?
5-amino-2-(2-but-3-enoxyethylamino)benzenesulfonamide has a molecular weight of 285.37 g/mol, XLogP of 0.92, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(2-but-3-enoxyethylamino)benzenesulfonamide is sourced from PubChem (CID 106394307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).