3-[methyl(2-methylprop-2-enyl)amino]-2-nitrobenzenesulfonamide

C11H15N3O4S — CID 75506053

IUPAC3-[methyl(2-methylprop-2-enyl)amino]-2-nitrobenzenesulfonamide
SMILESC=C(C)CN(C)c1cccc(S(N)(=O)=O)c1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O4S/c1-8(2)7-13(3)9-5-4-6-10(19(12,17)18)11(9)14(15)16/h4-6H,1,7H2,2-3H3,(H2,12,17,18)
InChIKeyWSECHACOZZHIOW-UHFFFAOYSA-N
MW285.33 g/mol
LogP1.25
Rot. Bonds5

About 3-[methyl(2-methylprop-2-enyl)amino]-2-nitrobenzenesulfonamide

3-[methyl(2-methylprop-2-enyl)amino]-2-nitrobenzenesulfonamide (PubChem CID 75506053) has the molecular formula C11H15N3O4S and a molecular weight of 285.33 g/mol. Its IUPAC name is 3-[methyl(2-methylprop-2-enyl)amino]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-[methyl(2-methylprop-2-enyl)amino]-2-nitrobenzenesulfonamide
PubChem CID75506053
Molecular FormulaC11H15N3O4S
Molecular Weight285.33 g/mol
Exact Mass285.08
IUPAC Name3-[methyl(2-methylprop-2-enyl)amino]-2-nitrobenzenesulfonamide
SMILESC=C(C)CN(C)c1cccc(S(N)(=O)=O)c1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O4S/c1-8(2)7-13(3)9-5-4-6-10(19(12,17)18)11(9)14(15)16/h4-6H,1,7H2,2-3H3,(H2,12,17,18)
InChIKeyWSECHACOZZHIOW-UHFFFAOYSA-N
XLogP1.25
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 51.25
H-Bond Donors ≤ 51
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-methyl-N-(2-methylprop-2-enyl)-3-methylsulfonyl-2-nitroaniline
CID 133439070
2-(N-methyl-3-methylsulfonyl-2-nitroanilino)acetamide
CID 133393473
3-[(5-bromofuran-2-yl)methyl-methylamino]-2-nitrobenzenesulfonamide
CID 133442107
2-[(N-methyl-3-methylsulfonyl-2-nitroanilino)methyl]phenol
CID 133414606
N,2-dimethyl-N-(2-methylprop-2-enyl)-6-nitroaniline
CID 133439171
3-fluoro-5-methoxy-N-methyl-N-(2-methylprop-2-enyl)-2-nitroaniline
CID 133439115
5-(2-nitro-3-sulfamoylphenyl)pentanoic acid
CID 70207961
N-[(3-chlorophenyl)methyl]-N-methyl-3-methylsulfonyl-2-nitroaniline
CID 133393071
1-[4-[methyl(2-methylprop-2-enyl)amino]-3-nitrophenyl]ethanone
CID 115967648
2-(3-amino-N-methyl-2-nitroanilino)ethanol
CID 80771722
N-methyl-3-methylsulfonyl-2-nitro-N-[[2-(trifluoromethyl)phenyl]methyl]aniline
CID 133393321
N-methyl-N-(2-methylprop-2-enyl)-5-nitroquinolin-8-amine
CID 133439131

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(2-methylprop-2-enyl)amino]-2-nitrobenzenesulfonamide?
The IUPAC name of 3-[methyl(2-methylprop-2-enyl)amino]-2-nitrobenzenesulfonamide (CID 75506053) is 3-[methyl(2-methylprop-2-enyl)amino]-2-nitrobenzenesulfonamide.
What is the SMILES notation for 3-[methyl(2-methylprop-2-enyl)amino]-2-nitrobenzenesulfonamide?
The canonical SMILES for 3-[methyl(2-methylprop-2-enyl)amino]-2-nitrobenzenesulfonamide is C=C(C)CN(C)c1cccc(S(N)(=O)=O)c1[N+](=O)[O-].
What is the InChIKey of 3-[methyl(2-methylprop-2-enyl)amino]-2-nitrobenzenesulfonamide?
The InChIKey is WSECHACOZZHIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4S/c1-8(2)7-13(3)9-5-4-6-10(19(12,17)18)11(9)14(15)16/h4-6H,1,7H2,2-3H3,(H2,12,17,18).
What are the key properties of 3-[methyl(2-methylprop-2-enyl)amino]-2-nitrobenzenesulfonamide?
3-[methyl(2-methylprop-2-enyl)amino]-2-nitrobenzenesulfonamide has a molecular weight of 285.33 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(2-methylprop-2-enyl)amino]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 75506053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).