4-iodo-N-(2-methylsulfonylethyl)-2-nitroaniline

C9H11IN2O4S — CID 66064095

IUPAC4-iodo-N-(2-methylsulfonylethyl)-2-nitroaniline
SMILESCS(=O)(=O)CCNc1ccc(I)cc1[N+](=O)[O-]
InChIInChI=1S/C9H11IN2O4S/c1-17(15,16)5-4-11-8-3-2-7(10)6-9(8)12(13)14/h2-3,6,11H,4-5H2,1H3
InChIKeyNGFQCJUREUVLQD-UHFFFAOYSA-N
MW370.17 g/mol
LogP1.66
Rot. Bonds5

About 4-iodo-N-(2-methylsulfonylethyl)-2-nitroaniline

4-iodo-N-(2-methylsulfonylethyl)-2-nitroaniline (PubChem CID 66064095) has the molecular formula C9H11IN2O4S and a molecular weight of 370.17 g/mol. Its IUPAC name is 4-iodo-N-(2-methylsulfonylethyl)-2-nitroaniline.

Molecular Properties

Compound Name4-iodo-N-(2-methylsulfonylethyl)-2-nitroaniline
PubChem CID66064095
Molecular FormulaC9H11IN2O4S
Molecular Weight370.17 g/mol
Exact Mass369.95
IUPAC Name4-iodo-N-(2-methylsulfonylethyl)-2-nitroaniline
SMILESCS(=O)(=O)CCNc1ccc(I)cc1[N+](=O)[O-]
InChIInChI=1S/C9H11IN2O4S/c1-17(15,16)5-4-11-8-3-2-7(10)6-9(8)12(13)14/h2-3,6,11H,4-5H2,1H3
InChIKeyNGFQCJUREUVLQD-UHFFFAOYSA-N
XLogP1.66
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.17
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-iodo-N-(2-methylsulfonylethyl)-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

2-(4-iodo-2-nitroanilino)-N-methylethanesulfonamide
CID 114175339
2-(4-iodo-2-nitroanilino)ethanesulfonamide
CID 66066455
4-methyl-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 54935176
N-ethyl-N'-(4-iodo-2-nitrophenyl)ethane-1,2-diamine
CID 66082684
4-iodo-N-(3-methoxypropyl)-2-nitroaniline
CID 60767123
4-iodo-N-(4-methylsulfanylbutyl)-2-nitroaniline
CID 115637372
5-chloro-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 113315986
2-(4-methylsulfonyl-2-nitroanilino)ethanesulfonamide
CID 43552379
N'-(4-iodo-2-nitrophenyl)-N-(2-methoxyethyl)ethane-1,2-diamine
CID 83029878
1-(4-iodo-2-nitroanilino)pentan-3-ol
CID 115702114
4-iodo-N-(3-methylsulfanylbutyl)-2-nitroaniline
CID 113494051
4-iodo-2-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline
CID 60971159

Frequently Asked Questions

What is the IUPAC name of 4-iodo-N-(2-methylsulfonylethyl)-2-nitroaniline?
The IUPAC name of 4-iodo-N-(2-methylsulfonylethyl)-2-nitroaniline (CID 66064095) is 4-iodo-N-(2-methylsulfonylethyl)-2-nitroaniline.
What is the SMILES notation for 4-iodo-N-(2-methylsulfonylethyl)-2-nitroaniline?
The canonical SMILES for 4-iodo-N-(2-methylsulfonylethyl)-2-nitroaniline is CS(=O)(=O)CCNc1ccc(I)cc1[N+](=O)[O-].
What is the InChIKey of 4-iodo-N-(2-methylsulfonylethyl)-2-nitroaniline?
The InChIKey is NGFQCJUREUVLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11IN2O4S/c1-17(15,16)5-4-11-8-3-2-7(10)6-9(8)12(13)14/h2-3,6,11H,4-5H2,1H3.
What are the key properties of 4-iodo-N-(2-methylsulfonylethyl)-2-nitroaniline?
4-iodo-N-(2-methylsulfonylethyl)-2-nitroaniline has a molecular weight of 370.17 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-N-(2-methylsulfonylethyl)-2-nitroaniline is sourced from PubChem (CID 66064095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).