2-(4,5-dichloro-2-nitroanilino)-N-methylethanesulfonamide

C9H11Cl2N3O4S — CID 106337736

IUPAC2-(4,5-dichloro-2-nitroanilino)-N-methylethanesulfonamide
SMILESCNS(=O)(=O)CCNc1cc(Cl)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C9H11Cl2N3O4S/c1-12-19(17,18)3-2-13-8-4-6(10)7(11)5-9(8)14(15)16/h4-5,12-13H,2-3H2,1H3
InChIKeyUELBJANPIGNULP-UHFFFAOYSA-N
MW328.18 g/mol
LogP1.86
Rot. Bonds6

About 2-(4,5-dichloro-2-nitroanilino)-N-methylethanesulfonamide

2-(4,5-dichloro-2-nitroanilino)-N-methylethanesulfonamide (PubChem CID 106337736) has the molecular formula C9H11Cl2N3O4S and a molecular weight of 328.18 g/mol. Its IUPAC name is 2-(4,5-dichloro-2-nitroanilino)-N-methylethanesulfonamide.

Molecular Properties

Compound Name2-(4,5-dichloro-2-nitroanilino)-N-methylethanesulfonamide
PubChem CID106337736
Molecular FormulaC9H11Cl2N3O4S
Molecular Weight328.18 g/mol
Exact Mass326.98
IUPAC Name2-(4,5-dichloro-2-nitroanilino)-N-methylethanesulfonamide
SMILESCNS(=O)(=O)CCNc1cc(Cl)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C9H11Cl2N3O4S/c1-12-19(17,18)3-2-13-8-4-6(10)7(11)5-9(8)14(15)16/h4-5,12-13H,2-3H2,1H3
InChIKeyUELBJANPIGNULP-UHFFFAOYSA-N
XLogP1.86
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.18
LogP ≤ 51.86
H-Bond Donors ≤ 52
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

2-(4-chloro-2-nitroanilino)-N-methylethanesulfonamide
CID 103081288
N,N'-bis(4,5-dichloro-2-nitrophenyl)ethane-1,2-diamine
CID 91716539
2-(4-chloro-5-fluoro-2-nitroanilino)-N-ethylethanesulfonamide
CID 106337969
2-(4-iodo-2-nitroanilino)-N-methylethanesulfonamide
CID 114175339
4,5-dichloro-N-(5-methylhexyl)-2-nitroaniline
CID 115326215
4,5-dichloro-2-nitro-N-(4,4,4-trifluorobutyl)aniline
CID 115520545
N-methyl-2-[(3-nitro-4-pyridinyl)amino]ethanesulfonamide
CID 114175321
4,5-dichloro-2-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline
CID 106430921
5-(4,5-dichloro-2-nitroanilino)pentan-1-ol
CID 107318103
4,5-dichloro-N-methyl-2-nitroaniline;methanamine
CID 159967035
5-chloro-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 113315986
4,5-dichloro-N-[3-(3-methylimidazolidin-1-yl)propyl]-2-nitroaniline
CID 59919174

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dichloro-2-nitroanilino)-N-methylethanesulfonamide?
The IUPAC name of 2-(4,5-dichloro-2-nitroanilino)-N-methylethanesulfonamide (CID 106337736) is 2-(4,5-dichloro-2-nitroanilino)-N-methylethanesulfonamide.
What is the SMILES notation for 2-(4,5-dichloro-2-nitroanilino)-N-methylethanesulfonamide?
The canonical SMILES for 2-(4,5-dichloro-2-nitroanilino)-N-methylethanesulfonamide is CNS(=O)(=O)CCNc1cc(Cl)c(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4,5-dichloro-2-nitroanilino)-N-methylethanesulfonamide?
The InChIKey is UELBJANPIGNULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Cl2N3O4S/c1-12-19(17,18)3-2-13-8-4-6(10)7(11)5-9(8)14(15)16/h4-5,12-13H,2-3H2,1H3.
What are the key properties of 2-(4,5-dichloro-2-nitroanilino)-N-methylethanesulfonamide?
2-(4,5-dichloro-2-nitroanilino)-N-methylethanesulfonamide has a molecular weight of 328.18 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dichloro-2-nitroanilino)-N-methylethanesulfonamide is sourced from PubChem (CID 106337736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).