N-ethyl-4-methoxy-N-(2-methylprop-2-enyl)-2-nitrobenzenesulfonamide

C13H18N2O5S — CID 31066498

IUPACN-ethyl-4-methoxy-N-(2-methylprop-2-enyl)-2-nitrobenzenesulfonamide
SMILESC=C(C)CN(CC)S(=O)(=O)c1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O5S/c1-5-14(9-10(2)3)21(18,19)13-7-6-11(20-4)8-12(13)15(16)17/h6-8H,2,5,9H2,1,3-4H3
InChIKeyPPTPKGSOTWWUIS-UHFFFAOYSA-N
MW314.36 g/mol
LogP2.19
Rot. Bonds7

About N-ethyl-4-methoxy-N-(2-methylprop-2-enyl)-2-nitrobenzenesulfonamide

N-ethyl-4-methoxy-N-(2-methylprop-2-enyl)-2-nitrobenzenesulfonamide (PubChem CID 31066498) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is N-ethyl-4-methoxy-N-(2-methylprop-2-enyl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-ethyl-4-methoxy-N-(2-methylprop-2-enyl)-2-nitrobenzenesulfonamide
PubChem CID31066498
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC NameN-ethyl-4-methoxy-N-(2-methylprop-2-enyl)-2-nitrobenzenesulfonamide
SMILESC=C(C)CN(CC)S(=O)(=O)c1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O5S/c1-5-14(9-10(2)3)21(18,19)13-7-6-11(20-4)8-12(13)15(16)17/h6-8H,2,5,9H2,1,3-4H3
InChIKeyPPTPKGSOTWWUIS-UHFFFAOYSA-N
XLogP2.19
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1-hydroxypropan-2-yl)-4-methoxy-N-methyl-2-nitrobenzenesulfonamide
CID 115776367
2-chloro-N-ethyl-N-(2-methylprop-2-enyl)-5-nitrobenzenesulfonamide
CID 43389502
2-[ethyl-(4-fluoro-2-nitrophenyl)sulfonylamino]acetic acid
CID 61012263
N-ethyl-N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide
CID 70293509
sodium 4-methoxy-2-nitrobenzenesulfonate
CID 112704965
N-benzyl-4-methoxy-2-nitro-N-propan-2-ylbenzenesulfonamide
CID 31066402
4-methoxy-N-methyl-N-[(2-methylphenyl)methyl]-2-nitrobenzenesulfonamide
CID 31070036
4-ethoxy-N,N-dimethyl-2-nitrobenzenesulfonamide
CID 117059190
2-(N-ethyl-4-methoxy-2-nitroanilino)acetic acid
CID 54900187
N-[(3,4-difluorophenyl)methyl]-4-methoxy-N-methyl-2-nitrobenzenesulfonamide
CID 55556018
2-[3-(diethylsulfamoyl)-4-methylanilino]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 4795337
N-(1-hydroxy-2-methylpropan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide
CID 43501926

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-methoxy-N-(2-methylprop-2-enyl)-2-nitrobenzenesulfonamide?
The IUPAC name of N-ethyl-4-methoxy-N-(2-methylprop-2-enyl)-2-nitrobenzenesulfonamide (CID 31066498) is N-ethyl-4-methoxy-N-(2-methylprop-2-enyl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-ethyl-4-methoxy-N-(2-methylprop-2-enyl)-2-nitrobenzenesulfonamide?
The canonical SMILES for N-ethyl-4-methoxy-N-(2-methylprop-2-enyl)-2-nitrobenzenesulfonamide is C=C(C)CN(CC)S(=O)(=O)c1ccc(OC)cc1[N+](=O)[O-].
What is the InChIKey of N-ethyl-4-methoxy-N-(2-methylprop-2-enyl)-2-nitrobenzenesulfonamide?
The InChIKey is PPTPKGSOTWWUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-5-14(9-10(2)3)21(18,19)13-7-6-11(20-4)8-12(13)15(16)17/h6-8H,2,5,9H2,1,3-4H3.
What are the key properties of N-ethyl-4-methoxy-N-(2-methylprop-2-enyl)-2-nitrobenzenesulfonamide?
N-ethyl-4-methoxy-N-(2-methylprop-2-enyl)-2-nitrobenzenesulfonamide has a molecular weight of 314.36 g/mol, XLogP of 2.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-methoxy-N-(2-methylprop-2-enyl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 31066498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).