N-methyl-N-(2-methylprop-2-enyl)-3-methylsulfonyl-2-nitroaniline

C12H16N2O4S — CID 133439070

IUPACN-methyl-N-(2-methylprop-2-enyl)-3-methylsulfonyl-2-nitroaniline
SMILESC=C(C)CN(C)c1cccc(S(C)(=O)=O)c1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O4S/c1-9(2)8-13(3)10-6-5-7-11(19(4,17)18)12(10)14(15)16/h5-7H,1,8H2,2-4H3
InChIKeyKSXVCLLTOUELFP-UHFFFAOYSA-N
MW284.34 g/mol
LogP2.01
Rot. Bonds5

About N-methyl-N-(2-methylprop-2-enyl)-3-methylsulfonyl-2-nitroaniline

N-methyl-N-(2-methylprop-2-enyl)-3-methylsulfonyl-2-nitroaniline (PubChem CID 133439070) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is N-methyl-N-(2-methylprop-2-enyl)-3-methylsulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-methyl-N-(2-methylprop-2-enyl)-3-methylsulfonyl-2-nitroaniline
PubChem CID133439070
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC NameN-methyl-N-(2-methylprop-2-enyl)-3-methylsulfonyl-2-nitroaniline
SMILESC=C(C)CN(C)c1cccc(S(C)(=O)=O)c1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O4S/c1-9(2)8-13(3)10-6-5-7-11(19(4,17)18)12(10)14(15)16/h5-7H,1,8H2,2-4H3
InChIKeyKSXVCLLTOUELFP-UHFFFAOYSA-N
XLogP2.01
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 52.01
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'}

Analyze N-methyl-N-(2-methylprop-2-enyl)-3-methylsulfonyl-2-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[methyl(2-methylprop-2-enyl)amino]-2-nitrobenzenesulfonamide
CID 75506053
2-(N-methyl-3-methylsulfonyl-2-nitroanilino)acetamide
CID 133393473
2-[(N-methyl-3-methylsulfonyl-2-nitroanilino)methyl]phenol
CID 133414606
N-[(3-chlorophenyl)methyl]-N-methyl-3-methylsulfonyl-2-nitroaniline
CID 133393071
N-methyl-3-methylsulfonyl-2-nitro-N-[[2-(trifluoromethyl)phenyl]methyl]aniline
CID 133393321
N-[2-(2-methylprop-2-enoxy)ethyl]-3-methylsulfonyl-2-nitroaniline
CID 115870352
N-(2-bromoprop-2-enyl)-3-methylsulfonyl-2-nitroaniline
CID 113343363
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
2-(N-methyl-2-methylsulfonylanilino)acetic acid
CID 43453480
N-methyl-3-methylsulfonyl-2-nitroaniline
CID 71377132
3-[methyl(2-methylsulfonylethyl)amino]-2-nitrobenzoic acid
CID 115542570

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(2-methylprop-2-enyl)-3-methylsulfonyl-2-nitroaniline?
The IUPAC name of N-methyl-N-(2-methylprop-2-enyl)-3-methylsulfonyl-2-nitroaniline (CID 133439070) is N-methyl-N-(2-methylprop-2-enyl)-3-methylsulfonyl-2-nitroaniline.
What is the SMILES notation for N-methyl-N-(2-methylprop-2-enyl)-3-methylsulfonyl-2-nitroaniline?
The canonical SMILES for N-methyl-N-(2-methylprop-2-enyl)-3-methylsulfonyl-2-nitroaniline is C=C(C)CN(C)c1cccc(S(C)(=O)=O)c1[N+](=O)[O-].
What is the InChIKey of N-methyl-N-(2-methylprop-2-enyl)-3-methylsulfonyl-2-nitroaniline?
The InChIKey is KSXVCLLTOUELFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-9(2)8-13(3)10-6-5-7-11(19(4,17)18)12(10)14(15)16/h5-7H,1,8H2,2-4H3.
What are the key properties of N-methyl-N-(2-methylprop-2-enyl)-3-methylsulfonyl-2-nitroaniline?
N-methyl-N-(2-methylprop-2-enyl)-3-methylsulfonyl-2-nitroaniline has a molecular weight of 284.34 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(2-methylprop-2-enyl)-3-methylsulfonyl-2-nitroaniline is sourced from PubChem (CID 133439070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).