2-(4-methylsulfonyl-2-nitroanilino)ethanesulfonamide

C9H13N3O6S2 — CID 43552379

IUPAC2-(4-methylsulfonyl-2-nitroanilino)ethanesulfonamide
SMILESCS(=O)(=O)c1ccc(NCCS(N)(=O)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H13N3O6S2/c1-19(15,16)7-2-3-8(9(6-7)12(13)14)11-4-5-20(10,17)18/h2-3,6,11H,4-5H2,1H3,(H2,10,17,18)
InChIKeyWXUDFYZUXYHIPG-UHFFFAOYSA-N
MW323.35 g/mol
LogP-0.30
Rot. Bonds6

About 2-(4-methylsulfonyl-2-nitroanilino)ethanesulfonamide

2-(4-methylsulfonyl-2-nitroanilino)ethanesulfonamide (PubChem CID 43552379) has the molecular formula C9H13N3O6S2 and a molecular weight of 323.35 g/mol. Its IUPAC name is 2-(4-methylsulfonyl-2-nitroanilino)ethanesulfonamide.

Molecular Properties

Compound Name2-(4-methylsulfonyl-2-nitroanilino)ethanesulfonamide
PubChem CID43552379
Molecular FormulaC9H13N3O6S2
Molecular Weight323.35 g/mol
Exact Mass323.02
IUPAC Name2-(4-methylsulfonyl-2-nitroanilino)ethanesulfonamide
SMILESCS(=O)(=O)c1ccc(NCCS(N)(=O)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H13N3O6S2/c1-19(15,16)7-2-3-8(9(6-7)12(13)14)11-4-5-20(10,17)18/h2-3,6,11H,4-5H2,1H3,(H2,10,17,18)
InChIKeyWXUDFYZUXYHIPG-UHFFFAOYSA-N
XLogP-0.30
TPSA149.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-bromo-2-nitroanilino)ethanesulfonamide
CID 43552407
N'-(4-methylsulfonyl-2-nitrophenyl)butane-1,4-diamine
CID 60894165
2-(4-iodo-2-nitroanilino)ethanesulfonamide
CID 66066455
N-(3-methylsulfanylpropyl)-4-methylsulfonyl-2-nitroaniline
CID 63965253
2-(2-nitroanilino)ethanesulfonamide
CID 43552409
(4-methylsulfonyl-2-nitrophenyl)hydrazine
CID 3986701
N-(2-ethylsulfinylethyl)-4-methylsulfonyl-2-nitroaniline
CID 115626931
N-(4-methylsulfonyl-2-nitrophenyl)-N'-naphthalen-1-ylethane-1,2-diamine
CID 7569692
sodium 4-(4-methylsulfonyl-2-nitroanilino)butanoate
CID 50912797
3-(2,4-dinitroanilino)propane-1-sulfonamide
CID 61063868
2-(5-bromo-2-nitroanilino)ethanesulfonamide
CID 65341959
4-methyl-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 54935176

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonyl-2-nitroanilino)ethanesulfonamide?
The IUPAC name of 2-(4-methylsulfonyl-2-nitroanilino)ethanesulfonamide (CID 43552379) is 2-(4-methylsulfonyl-2-nitroanilino)ethanesulfonamide.
What is the SMILES notation for 2-(4-methylsulfonyl-2-nitroanilino)ethanesulfonamide?
The canonical SMILES for 2-(4-methylsulfonyl-2-nitroanilino)ethanesulfonamide is CS(=O)(=O)c1ccc(NCCS(N)(=O)=O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-methylsulfonyl-2-nitroanilino)ethanesulfonamide?
The InChIKey is WXUDFYZUXYHIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O6S2/c1-19(15,16)7-2-3-8(9(6-7)12(13)14)11-4-5-20(10,17)18/h2-3,6,11H,4-5H2,1H3,(H2,10,17,18).
What are the key properties of 2-(4-methylsulfonyl-2-nitroanilino)ethanesulfonamide?
2-(4-methylsulfonyl-2-nitroanilino)ethanesulfonamide has a molecular weight of 323.35 g/mol, XLogP of -0.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonyl-2-nitroanilino)ethanesulfonamide is sourced from PubChem (CID 43552379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).