N,N-dimethyl-4-(nitromethylsulfonyl)aniline

C9H12N2O4S — CID 141000691

IUPACN,N-dimethyl-4-(nitromethylsulfonyl)aniline
SMILESCN(C)c1ccc(S(=O)(=O)C[N+](=O)[O-])cc1
InChIInChI=1S/C9H12N2O4S/c1-10(2)8-3-5-9(6-4-8)16(14,15)7-11(12)13/h3-6H,7H2,1-2H3
InChIKeyXVDQVSBVMSSRDX-UHFFFAOYSA-N
MW244.27 g/mol
LogP0.76
Rot. Bonds4

About N,N-dimethyl-4-(nitromethylsulfonyl)aniline

N,N-dimethyl-4-(nitromethylsulfonyl)aniline (PubChem CID 141000691) has the molecular formula C9H12N2O4S and a molecular weight of 244.27 g/mol. Its IUPAC name is N,N-dimethyl-4-(nitromethylsulfonyl)aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-(nitromethylsulfonyl)aniline
PubChem CID141000691
Molecular FormulaC9H12N2O4S
Molecular Weight244.27 g/mol
Exact Mass244.05
IUPAC NameN,N-dimethyl-4-(nitromethylsulfonyl)aniline
SMILESCN(C)c1ccc(S(=O)(=O)C[N+](=O)[O-])cc1
InChIInChI=1S/C9H12N2O4S/c1-10(2)8-3-5-9(6-4-8)16(14,15)7-11(12)13/h3-6H,7H2,1-2H3
InChIKeyXVDQVSBVMSSRDX-UHFFFAOYSA-N
XLogP0.76
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethanamine;nitromethylsulfonylbenzene
CID 19875086
lithium 4-(dimethylamino)benzenesulfonate
CID 59248340
4-[(4-chloro-3-nitrophenyl)sulfonylmethyl]-N,N-dimethylaniline
CID 54220333
4-(dimethylamino)-N,N-diethylbenzenesulfonamide
CID 11043368
4-[4-(dimethylamino)phenyl]sulfonylaniline
CID 516668
4-(2,4-dinitrophenyl)sulfonyl-N,N-dimethylaniline
CID 4661592
N-[4-(dimethylamino)phenyl]-N-methylethanesulfonamide
CID 86816575
N,N-dimethyl-4-(1-nitroethenyl)aniline
CID 87729881
3-bromo-N,N-dimethyl-5-(4-nitrophenyl)sulfonylaniline
CID 19605486
4-[diazo-[4-(dimethylamino)phenyl]sulfonylmethyl]sulfonyl-N,N-dimethylaniline
CID 54363150
2-(nitromethylsulfonyl)thiophene
CID 54049836
4-[4-(dimethylamino)anilino]benzenesulfonic acid
CID 22146835

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-(nitromethylsulfonyl)aniline?
The IUPAC name of N,N-dimethyl-4-(nitromethylsulfonyl)aniline (CID 141000691) is N,N-dimethyl-4-(nitromethylsulfonyl)aniline.
What is the SMILES notation for N,N-dimethyl-4-(nitromethylsulfonyl)aniline?
The canonical SMILES for N,N-dimethyl-4-(nitromethylsulfonyl)aniline is CN(C)c1ccc(S(=O)(=O)C[N+](=O)[O-])cc1.
What is the InChIKey of N,N-dimethyl-4-(nitromethylsulfonyl)aniline?
The InChIKey is XVDQVSBVMSSRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4S/c1-10(2)8-3-5-9(6-4-8)16(14,15)7-11(12)13/h3-6H,7H2,1-2H3.
What are the key properties of N,N-dimethyl-4-(nitromethylsulfonyl)aniline?
N,N-dimethyl-4-(nitromethylsulfonyl)aniline has a molecular weight of 244.27 g/mol, XLogP of 0.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-(nitromethylsulfonyl)aniline is sourced from PubChem (CID 141000691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).