5-bromo-2-methoxy-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide

C12H16BrNO3S — CID 113356114

IUPAC5-bromo-2-methoxy-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
SMILESC=C(C)CN(C)S(=O)(=O)c1cc(Br)ccc1OC
InChIInChI=1S/C12H16BrNO3S/c1-9(2)8-14(3)18(15,16)12-7-10(13)5-6-11(12)17-4/h5-7H,1,8H2,2-4H3
InChIKeyGPEPXEFCBYWAJE-UHFFFAOYSA-N
MW334.24 g/mol
LogP2.65
Rot. Bonds5

About 5-bromo-2-methoxy-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide

5-bromo-2-methoxy-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide (PubChem CID 113356114) has the molecular formula C12H16BrNO3S and a molecular weight of 334.24 g/mol. Its IUPAC name is 5-bromo-2-methoxy-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide.

Molecular Properties

Compound Name5-bromo-2-methoxy-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
PubChem CID113356114
Molecular FormulaC12H16BrNO3S
Molecular Weight334.24 g/mol
Exact Mass333.00
IUPAC Name5-bromo-2-methoxy-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
SMILESC=C(C)CN(C)S(=O)(=O)c1cc(Br)ccc1OC
InChIInChI=1S/C12H16BrNO3S/c1-9(2)8-14(3)18(15,16)12-7-10(13)5-6-11(12)17-4/h5-7H,1,8H2,2-4H3
InChIKeyGPEPXEFCBYWAJE-UHFFFAOYSA-N
XLogP2.65
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 52.65
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-N-(2-hydroxyethyl)-2-methoxy-N-methylbenzenesulfonamide
CID 15590963
5-bromo-N-methyl-N-(2-methylprop-2-enyl)-2-nitrobenzenesulfonamide
CID 113356111
2-[(5-bromo-2-methoxyphenyl)sulfonyl-methylamino]-N-(3,4-dichlorophenyl)acetamide
CID 32941920
5-bromo-N-(cyclopentylmethyl)-2-methoxy-N-methylbenzenesulfonamide
CID 47480367
N-[(5-bromo-2-methoxyphenyl)methyl]-2,5-dimethoxy-N-methylbenzenesulfonamide
CID 32941824
2-[(5-bromo-2-methoxyphenyl)sulfonyl-propan-2-ylamino]acetic acid
CID 60829123
5-bromo-2-methoxy-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 55352516
2-[(5-bromo-2-methoxyphenyl)sulfonyl-cyclopropylamino]acetic acid
CID 60827550
5-bromo-2-methoxy-N,N-dipropylbenzenesulfonamide
CID 7749525
2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetate
CID 7473070
2-[(5-bromo-2-methoxyphenyl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 62818536
N-(4-bromo-2-fluorophenyl)-2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetamide
CID 989380

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methoxy-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide?
The IUPAC name of 5-bromo-2-methoxy-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide (CID 113356114) is 5-bromo-2-methoxy-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide.
What is the SMILES notation for 5-bromo-2-methoxy-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide?
The canonical SMILES for 5-bromo-2-methoxy-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide is C=C(C)CN(C)S(=O)(=O)c1cc(Br)ccc1OC.
What is the InChIKey of 5-bromo-2-methoxy-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide?
The InChIKey is GPEPXEFCBYWAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3S/c1-9(2)8-14(3)18(15,16)12-7-10(13)5-6-11(12)17-4/h5-7H,1,8H2,2-4H3.
What are the key properties of 5-bromo-2-methoxy-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide?
5-bromo-2-methoxy-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide has a molecular weight of 334.24 g/mol, XLogP of 2.65, 5 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-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide is sourced from PubChem (CID 113356114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).