2-[3-(methylamino)-2-nitroanilino]ethanesulfonamide

C9H14N4O4S — CID 80788563

IUPAC2-[3-(methylamino)-2-nitroanilino]ethanesulfonamide
SMILESCNc1cccc(NCCS(N)(=O)=O)c1[N+](=O)[O-]
InChIInChI=1S/C9H14N4O4S/c1-11-7-3-2-4-8(9(7)13(14)15)12-5-6-18(10,16)17/h2-4,11-12H,5-6H2,1H3,(H2,10,16,17)
InChIKeyGSYLWVDHJLHODA-UHFFFAOYSA-N
MW274.30 g/mol
LogP0.34
Rot. Bonds6

About 2-[3-(methylamino)-2-nitroanilino]ethanesulfonamide

2-[3-(methylamino)-2-nitroanilino]ethanesulfonamide (PubChem CID 80788563) has the molecular formula C9H14N4O4S and a molecular weight of 274.30 g/mol. Its IUPAC name is 2-[3-(methylamino)-2-nitroanilino]ethanesulfonamide.

Molecular Properties

Compound Name2-[3-(methylamino)-2-nitroanilino]ethanesulfonamide
PubChem CID80788563
Molecular FormulaC9H14N4O4S
Molecular Weight274.30 g/mol
Exact Mass274.07
IUPAC Name2-[3-(methylamino)-2-nitroanilino]ethanesulfonamide
SMILESCNc1cccc(NCCS(N)(=O)=O)c1[N+](=O)[O-]
InChIInChI=1S/C9H14N4O4S/c1-11-7-3-2-4-8(9(7)13(14)15)12-5-6-18(10,16)17/h2-4,11-12H,5-6H2,1H3,(H2,10,16,17)
InChIKeyGSYLWVDHJLHODA-UHFFFAOYSA-N
XLogP0.34
TPSA127.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

3-[2-nitro-3-(propylamino)anilino]propane-1-sulfonamide
CID 80793350
1-N-methyl-3-N-(3-methylbutyl)-2-nitrobenzene-1,3-diamine
CID 80785885
2-(2-nitroanilino)ethanesulfonamide
CID 43552409
3-N-(2-methylsulfonylethyl)-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80791907
1-N-methyl-3-N-[4-[methyl(propan-2-yl)amino]butyl]-2-nitrobenzene-1,3-diamine
CID 80796438
3-(methylamino)-2-nitro-N-(3-sulfamoylpropyl)benzamide
CID 115548695
5-[3-(methylamino)-2-nitroanilino]pentan-1-ol
CID 107324203
N-ethyl-2-[3-(ethylamino)-2-nitroanilino]ethanesulfonamide
CID 106343361
2-nitro-1-N,3-N-dipropylbenzene-1,3-diamine
CID 80765798
N-methyl-3-methylsulfonyl-2-nitroaniline
CID 71377132
5-[3-(methylamino)-2-nitroanilino]pentan-2-ol
CID 106138125
3-N-benzyl-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80784770

Frequently Asked Questions

What is the IUPAC name of 2-[3-(methylamino)-2-nitroanilino]ethanesulfonamide?
The IUPAC name of 2-[3-(methylamino)-2-nitroanilino]ethanesulfonamide (CID 80788563) is 2-[3-(methylamino)-2-nitroanilino]ethanesulfonamide.
What is the SMILES notation for 2-[3-(methylamino)-2-nitroanilino]ethanesulfonamide?
The canonical SMILES for 2-[3-(methylamino)-2-nitroanilino]ethanesulfonamide is CNc1cccc(NCCS(N)(=O)=O)c1[N+](=O)[O-].
What is the InChIKey of 2-[3-(methylamino)-2-nitroanilino]ethanesulfonamide?
The InChIKey is GSYLWVDHJLHODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O4S/c1-11-7-3-2-4-8(9(7)13(14)15)12-5-6-18(10,16)17/h2-4,11-12H,5-6H2,1H3,(H2,10,16,17).
What are the key properties of 2-[3-(methylamino)-2-nitroanilino]ethanesulfonamide?
2-[3-(methylamino)-2-nitroanilino]ethanesulfonamide has a molecular weight of 274.30 g/mol, XLogP of 0.34, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methylamino)-2-nitroanilino]ethanesulfonamide is sourced from PubChem (CID 80788563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).