3-amino-5-fluoro-4-methoxy-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide

C13H19FN2O3S — CID 114625311

IUPAC3-amino-5-fluoro-4-methoxy-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(C(C)C)S(=O)(=O)c1cc(N)c(OC)c(F)c1
InChIInChI=1S/C13H19FN2O3S/c1-5-6-16(9(2)3)20(17,18)10-7-11(14)13(19-4)12(15)8-10/h5,7-9H,1,6,15H2,2-4H3
InChIKeyBVLJUOUPCVVJSE-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.00
Rot. Bonds6

About 3-amino-5-fluoro-4-methoxy-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide

3-amino-5-fluoro-4-methoxy-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide (PubChem CID 114625311) has the molecular formula C13H19FN2O3S and a molecular weight of 302.37 g/mol. Its IUPAC name is 3-amino-5-fluoro-4-methoxy-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-fluoro-4-methoxy-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
PubChem CID114625311
Molecular FormulaC13H19FN2O3S
Molecular Weight302.37 g/mol
Exact Mass302.11
IUPAC Name3-amino-5-fluoro-4-methoxy-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(C(C)C)S(=O)(=O)c1cc(N)c(OC)c(F)c1
InChIInChI=1S/C13H19FN2O3S/c1-5-6-16(9(2)3)20(17,18)10-7-11(14)13(19-4)12(15)8-10/h5,7-9H,1,6,15H2,2-4H3
InChIKeyBVLJUOUPCVVJSE-UHFFFAOYSA-N
XLogP2.00
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-fluoro-5-methyl-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
CID 115421355
3-amino-4,5-dimethyl-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
CID 61116631
3-amino-4-methoxy-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
CID 61116253
3-amino-5-fluoro-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
CID 63322234
3-amino-5-fluoro-4-methoxy-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 114626217
2-amino-5-bromo-4-fluoro-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
CID 106491536
2-amino-4-methoxy-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
CID 61116633
3-amino-5-fluoro-4-methoxy-N-(2-methoxypropyl)benzenesulfonamide
CID 102694383
3-amino-N-ethyl-5-fluoro-4-methoxy-N-prop-2-ynylbenzenesulfonamide
CID 114626004
3-amino-5-fluoro-4-methoxy-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 114624949
3-amino-N-cyclopropyl-N-(cyclopropylmethyl)-5-fluoro-4-methoxybenzenesulfonamide
CID 114625777
2-amino-5-chloro-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
CID 61115685

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-fluoro-4-methoxy-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of 3-amino-5-fluoro-4-methoxy-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide (CID 114625311) is 3-amino-5-fluoro-4-methoxy-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for 3-amino-5-fluoro-4-methoxy-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for 3-amino-5-fluoro-4-methoxy-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide is C=CCN(C(C)C)S(=O)(=O)c1cc(N)c(OC)c(F)c1.
What is the InChIKey of 3-amino-5-fluoro-4-methoxy-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide?
The InChIKey is BVLJUOUPCVVJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O3S/c1-5-6-16(9(2)3)20(17,18)10-7-11(14)13(19-4)12(15)8-10/h5,7-9H,1,6,15H2,2-4H3.
What are the key properties of 3-amino-5-fluoro-4-methoxy-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide?
3-amino-5-fluoro-4-methoxy-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide has a molecular weight of 302.37 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-fluoro-4-methoxy-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 114625311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).