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

C13H21N3O3S — CID 106394421

IUPAC5-amino-3-(2-but-3-enoxyethylamino)-2-methylbenzenesulfonamide
SMILESC=CCCOCCNc1cc(N)cc(S(N)(=O)=O)c1C
InChIInChI=1S/C13H21N3O3S/c1-3-4-6-19-7-5-16-12-8-11(14)9-13(10(12)2)20(15,17)18/h3,8-9,16H,1,4-7,14H2,2H3,(H2,15,17,18)
InChIKeyJMMDTSNFYMPBMW-UHFFFAOYSA-N
MW299.40 g/mol
LogP1.23
Rot. Bonds8

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

5-amino-3-(2-but-3-enoxyethylamino)-2-methylbenzenesulfonamide (PubChem CID 106394421) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 5-amino-3-(2-but-3-enoxyethylamino)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-3-(2-but-3-enoxyethylamino)-2-methylbenzenesulfonamide
PubChem CID106394421
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name5-amino-3-(2-but-3-enoxyethylamino)-2-methylbenzenesulfonamide
SMILESC=CCCOCCNc1cc(N)cc(S(N)(=O)=O)c1C
InChIInChI=1S/C13H21N3O3S/c1-3-4-6-19-7-5-16-12-8-11(14)9-13(10(12)2)20(15,17)18/h3,8-9,16H,1,4-7,14H2,2H3,(H2,15,17,18)
InChIKeyJMMDTSNFYMPBMW-UHFFFAOYSA-N
XLogP1.23
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 51.23
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-2-(2-but-3-enoxyethylamino)benzenesulfonamide
CID 106394307
5-amino-2-methyl-3-(2-methylsulfonylethylamino)benzenesulfonamide
CID 79896211
5-amino-3-(3-ethoxypropylamino)-2-methylbenzenesulfonamide
CID 79897340
5-amino-3-(3-methoxypropylamino)-2-methylbenzenesulfonamide
CID 79896730
3-(5-amino-2-methyl-3-sulfamoylanilino)-N-methylpropanamide
CID 79896218
5-amino-2-methyl-3-(3-methylpentan-3-ylamino)benzenesulfonamide
CID 106328139
5-amino-3-(2,2-dimethylbutylamino)-2-methylbenzenesulfonamide
CID 103460220
3-(5-amino-2-methyl-3-sulfamoylanilino)-N-propylpropanamide
CID 79900685
5-amino-3-(2-hydroxypropylamino)-2-methylbenzenesulfonamide
CID 79896644
3-amino-N-(2-but-3-enoxyethyl)-5-chloro-4-methylbenzenesulfonamide
CID 106392768
4-N-(2-but-3-enoxyethyl)benzene-1,4-disulfonamide
CID 103854020
N-(2-but-3-enoxyethyl)-4-methylaniline
CID 62599565

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(2-but-3-enoxyethylamino)-2-methylbenzenesulfonamide?
The IUPAC name of 5-amino-3-(2-but-3-enoxyethylamino)-2-methylbenzenesulfonamide (CID 106394421) is 5-amino-3-(2-but-3-enoxyethylamino)-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-amino-3-(2-but-3-enoxyethylamino)-2-methylbenzenesulfonamide?
The canonical SMILES for 5-amino-3-(2-but-3-enoxyethylamino)-2-methylbenzenesulfonamide is C=CCCOCCNc1cc(N)cc(S(N)(=O)=O)c1C.
What is the InChIKey of 5-amino-3-(2-but-3-enoxyethylamino)-2-methylbenzenesulfonamide?
The InChIKey is JMMDTSNFYMPBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-3-4-6-19-7-5-16-12-8-11(14)9-13(10(12)2)20(15,17)18/h3,8-9,16H,1,4-7,14H2,2H3,(H2,15,17,18).
What are the key properties of 5-amino-3-(2-but-3-enoxyethylamino)-2-methylbenzenesulfonamide?
5-amino-3-(2-but-3-enoxyethylamino)-2-methylbenzenesulfonamide has a molecular weight of 299.40 g/mol, XLogP of 1.23, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(2-but-3-enoxyethylamino)-2-methylbenzenesulfonamide is sourced from PubChem (CID 106394421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).