5-bromo-2-methoxy-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide

C13H18BrNO3S — CID 61059880

IUPAC5-bromo-2-methoxy-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(C(C)C)S(=O)(=O)c1cc(Br)ccc1OC
InChIInChI=1S/C13H18BrNO3S/c1-5-8-15(10(2)3)19(16,17)13-9-11(14)6-7-12(13)18-4/h5-7,9-10H,1,8H2,2-4H3
InChIKeyFKZGWQUTSRWXLX-UHFFFAOYSA-N
MW348.26 g/mol
LogP3.04
Rot. Bonds6

About 5-bromo-2-methoxy-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide

5-bromo-2-methoxy-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide (PubChem CID 61059880) has the molecular formula C13H18BrNO3S and a molecular weight of 348.26 g/mol. Its IUPAC name is 5-bromo-2-methoxy-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound Name5-bromo-2-methoxy-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
PubChem CID61059880
Molecular FormulaC13H18BrNO3S
Molecular Weight348.26 g/mol
Exact Mass347.02
IUPAC Name5-bromo-2-methoxy-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(C(C)C)S(=O)(=O)c1cc(Br)ccc1OC
InChIInChI=1S/C13H18BrNO3S/c1-5-8-15(10(2)3)19(16,17)13-9-11(14)6-7-12(13)18-4/h5-7,9-10H,1,8H2,2-4H3
InChIKeyFKZGWQUTSRWXLX-UHFFFAOYSA-N
XLogP3.04
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-methoxy-N-propan-2-yl-N-propylbenzenesulfonamide
CID 54922238
2-[(5-bromo-2-methoxyphenyl)sulfonyl-propan-2-ylamino]acetic acid
CID 60829123
5-bromo-N-(2-hydroxyethyl)-2-methoxy-N-prop-2-enylbenzenesulfonamide
CID 115754627
5-bromo-N-(1-cyanoethyl)-N-ethyl-2-methoxybenzenesulfonamide
CID 167978214
5-bromo-N-cyclohexyl-2-methoxy-N-prop-2-enylbenzenesulfonamide
CID 23968657
3-amino-4-methoxy-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
CID 61116253
5-bromo-2-methoxy-N-prop-2-enylbenzenesulfonamide
CID 27245863
(5-bromo-2-methoxyphenyl)-imino-oxo-propan-2-yl-λ6-sulfane
CID 131493144
2-amino-4-methoxy-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
CID 61116633
5-bromo-2-methoxy-N,N-dipropylbenzenesulfonamide
CID 7749525
5-bromo-N-ethyl-2-methoxy-N-(2-methylbutyl)benzenesulfonamide
CID 79470791
5-bromo-2-methoxy-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 113356114

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methoxy-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of 5-bromo-2-methoxy-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide (CID 61059880) is 5-bromo-2-methoxy-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for 5-bromo-2-methoxy-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for 5-bromo-2-methoxy-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide is C=CCN(C(C)C)S(=O)(=O)c1cc(Br)ccc1OC.
What is the InChIKey of 5-bromo-2-methoxy-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide?
The InChIKey is FKZGWQUTSRWXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3S/c1-5-8-15(10(2)3)19(16,17)13-9-11(14)6-7-12(13)18-4/h5-7,9-10H,1,8H2,2-4H3.
What are the key properties of 5-bromo-2-methoxy-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide?
5-bromo-2-methoxy-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide has a molecular weight of 348.26 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methoxy-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 61059880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).