5-amino-N-ethyl-2,4-dimethoxy-N-prop-2-ynylbenzenesulfonamide

C13H18N2O4S — CID 102946052

IUPAC5-amino-N-ethyl-2,4-dimethoxy-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(CC)S(=O)(=O)c1cc(N)c(OC)cc1OC
InChIInChI=1S/C13H18N2O4S/c1-5-7-15(6-2)20(16,17)13-8-10(14)11(18-3)9-12(13)19-4/h1,8-9H,6-7,14H2,2-4H3
InChIKeyIPSXKLJVUHXIBM-UHFFFAOYSA-N
MW298.36 g/mol
LogP0.93
Rot. Bonds6

About 5-amino-N-ethyl-2,4-dimethoxy-N-prop-2-ynylbenzenesulfonamide

5-amino-N-ethyl-2,4-dimethoxy-N-prop-2-ynylbenzenesulfonamide (PubChem CID 102946052) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 5-amino-N-ethyl-2,4-dimethoxy-N-prop-2-ynylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-N-ethyl-2,4-dimethoxy-N-prop-2-ynylbenzenesulfonamide
PubChem CID102946052
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name5-amino-N-ethyl-2,4-dimethoxy-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(CC)S(=O)(=O)c1cc(N)c(OC)cc1OC
InChIInChI=1S/C13H18N2O4S/c1-5-7-15(6-2)20(16,17)13-8-10(14)11(18-3)9-12(13)19-4/h1,8-9H,6-7,14H2,2-4H3
InChIKeyIPSXKLJVUHXIBM-UHFFFAOYSA-N
XLogP0.93
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-amino-N-ethyl-2,4-dimethoxy-N-(2-methylpropyl)benzenesulfonamide
CID 102945892
5-amino-N,N-diethyl-2-methoxy-4-methylbenzenesulfonamide
CID 79973956
5-amino-4-bromo-N-ethyl-2-methyl-N-prop-2-ynylbenzenesulfonamide
CID 114626005
N-ethyl-2-methoxy-5-nitro-N-prop-2-ynylbenzenesulfonamide
CID 78970291
3-amino-N-ethyl-5-fluoro-4-methoxy-N-prop-2-ynylbenzenesulfonamide
CID 114626004
5-amino-N-ethyl-2-methoxy-4-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 79973709
3-amino-5-chloro-N-ethyl-2-fluoro-N-prop-2-ynylbenzenesulfonamide
CID 103051884
5-amino-4-bromo-N,N-bis(cyanomethyl)-2-methoxybenzenesulfonamide
CID 81413836
3-amino-N-ethyl-2,4-difluoro-N-prop-2-ynylbenzenesulfonamide
CID 107343747
N,N-diethyl-4,5-dimethoxy-2-methylbenzenesulfonamide
CID 60744825
3-amino-4-bromo-5-chloro-N-ethyl-2-fluoro-N-prop-2-ynylbenzenesulfonamide
CID 103077609
2,5-dichloro-N-ethyl-N-prop-2-ynylbenzenesulfonamide
CID 78970204

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-ethyl-2,4-dimethoxy-N-prop-2-ynylbenzenesulfonamide?
The IUPAC name of 5-amino-N-ethyl-2,4-dimethoxy-N-prop-2-ynylbenzenesulfonamide (CID 102946052) is 5-amino-N-ethyl-2,4-dimethoxy-N-prop-2-ynylbenzenesulfonamide.
What is the SMILES notation for 5-amino-N-ethyl-2,4-dimethoxy-N-prop-2-ynylbenzenesulfonamide?
The canonical SMILES for 5-amino-N-ethyl-2,4-dimethoxy-N-prop-2-ynylbenzenesulfonamide is C#CCN(CC)S(=O)(=O)c1cc(N)c(OC)cc1OC.
What is the InChIKey of 5-amino-N-ethyl-2,4-dimethoxy-N-prop-2-ynylbenzenesulfonamide?
The InChIKey is IPSXKLJVUHXIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-5-7-15(6-2)20(16,17)13-8-10(14)11(18-3)9-12(13)19-4/h1,8-9H,6-7,14H2,2-4H3.
What are the key properties of 5-amino-N-ethyl-2,4-dimethoxy-N-prop-2-ynylbenzenesulfonamide?
5-amino-N-ethyl-2,4-dimethoxy-N-prop-2-ynylbenzenesulfonamide has a molecular weight of 298.36 g/mol, XLogP of 0.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-ethyl-2,4-dimethoxy-N-prop-2-ynylbenzenesulfonamide is sourced from PubChem (CID 102946052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).