N-methyl-3-methylsulfonyl-2-nitroaniline

C8H10N2O4S — CID 71377132

IUPACN-methyl-3-methylsulfonyl-2-nitroaniline
SMILESCNc1cccc(S(C)(=O)=O)c1[N+](=O)[O-]
InChIInChI=1S/C8H10N2O4S/c1-9-6-4-3-5-7(15(2,13)14)8(6)10(11)12/h3-5,9H,1-2H3
InChIKeyOCFOZJBUAGTDGC-UHFFFAOYSA-N
MW230.25 g/mol
LogP1.04
Rot. Bonds3

About N-methyl-3-methylsulfonyl-2-nitroaniline

N-methyl-3-methylsulfonyl-2-nitroaniline (PubChem CID 71377132) has the molecular formula C8H10N2O4S and a molecular weight of 230.25 g/mol. Its IUPAC name is N-methyl-3-methylsulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-methyl-3-methylsulfonyl-2-nitroaniline
PubChem CID71377132
Molecular FormulaC8H10N2O4S
Molecular Weight230.25 g/mol
Exact Mass230.04
IUPAC NameN-methyl-3-methylsulfonyl-2-nitroaniline
SMILESCNc1cccc(S(C)(=O)=O)c1[N+](=O)[O-]
InChIInChI=1S/C8H10N2O4S/c1-9-6-4-3-5-7(15(2,13)14)8(6)10(11)12/h3-5,9H,1-2H3
InChIKeyOCFOZJBUAGTDGC-UHFFFAOYSA-N
XLogP1.04
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.25
LogP ≤ 51.04
H-Bond Donors ≤ 51
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

N-(2,2-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline
CID 103462398
N-ethyl-N-methyl-3-(methylamino)-2-nitrobenzenesulfonamide
CID 112675307
N-(2-bromoprop-2-enyl)-3-methylsulfonyl-2-nitroaniline
CID 113343363
N-(3-methylsulfonyl-2-nitrophenyl)piperidin-1-amine
CID 82878658
N'-(3-methylsulfonyl-2-nitrophenyl)-N-(4-nitrophenyl)ethane-1,2-diamine
CID 133393185
N,N-bis(2-hydroxyethyl)-3-(methylamino)-2-nitrobenzenesulfonamide
CID 115993466
N-methyl-2,3-dinitroaniline
CID 12620251
1-(3-methylsulfonyl-2-nitroanilino)-2-phenylpropan-2-ol
CID 133414004
N-(2-hydroxyethyl)-N-methyl-3-(methylamino)-2-nitrobenzenesulfonamide
CID 112675323
3-methylsulfonyl-2-nitro-N-(2-propan-2-yloxyethyl)aniline
CID 104577123
2-ethyl-2-N-(3-methylsulfonyl-2-nitrophenyl)butane-1,2-diamine
CID 82000112
N-methyl-3-(methylamino)-2-nitro-N-pentan-2-ylbenzenesulfonamide
CID 115993430

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-methylsulfonyl-2-nitroaniline?
The IUPAC name of N-methyl-3-methylsulfonyl-2-nitroaniline (CID 71377132) is N-methyl-3-methylsulfonyl-2-nitroaniline.
What is the SMILES notation for N-methyl-3-methylsulfonyl-2-nitroaniline?
The canonical SMILES for N-methyl-3-methylsulfonyl-2-nitroaniline is CNc1cccc(S(C)(=O)=O)c1[N+](=O)[O-].
What is the InChIKey of N-methyl-3-methylsulfonyl-2-nitroaniline?
The InChIKey is OCFOZJBUAGTDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O4S/c1-9-6-4-3-5-7(15(2,13)14)8(6)10(11)12/h3-5,9H,1-2H3.
What are the key properties of N-methyl-3-methylsulfonyl-2-nitroaniline?
N-methyl-3-methylsulfonyl-2-nitroaniline has a molecular weight of 230.25 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-methylsulfonyl-2-nitroaniline is sourced from PubChem (CID 71377132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).