N-(methylsulfamoyl)-2-nitroaniline

C7H9N3O4S — CID 127505599

IUPACN-(methylsulfamoyl)-2-nitroaniline
SMILESCNS(=O)(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C7H9N3O4S/c1-8-15(13,14)9-6-4-2-3-5-7(6)10(11)12/h2-5,8-9H,1H3
InChIKeyUQIKTYLAWWAJDC-UHFFFAOYSA-N
MW231.23 g/mol
LogP0.47
Rot. Bonds4

About N-(methylsulfamoyl)-2-nitroaniline

N-(methylsulfamoyl)-2-nitroaniline (PubChem CID 127505599) has the molecular formula C7H9N3O4S and a molecular weight of 231.23 g/mol. Its IUPAC name is N-(methylsulfamoyl)-2-nitroaniline.

Molecular Properties

Compound NameN-(methylsulfamoyl)-2-nitroaniline
PubChem CID127505599
Molecular FormulaC7H9N3O4S
Molecular Weight231.23 g/mol
Exact Mass231.03
IUPAC NameN-(methylsulfamoyl)-2-nitroaniline
SMILESCNS(=O)(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C7H9N3O4S/c1-8-15(13,14)9-6-4-2-3-5-7(6)10(11)12/h2-5,8-9H,1H3
InChIKeyUQIKTYLAWWAJDC-UHFFFAOYSA-N
XLogP0.47
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.23
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-nitro-N-(2-nitrophenyl)benzenesulfonamide
CID 2827773
N-(2-nitrophenyl)naphthalene-2-sulfonamide
CID 19203612
2-methyl-1-nitro-3-(sulfamoylamino)benzene
CID 112573289
N-(2-nitrophenyl)thiohydroxylamine
CID 59024861
4-(bromomethyl)-N-(2-nitrophenyl)benzenesulfonamide
CID 65481606
carbamic acid;N-methyl-2-nitroaniline
CID 175546963
2-bromo-N-(methylsulfamoyl)aniline
CID 71126560
N-(2-nitroanilino)formamide
CID 3674192
azane;2-nitro-N-propan-2-ylaniline
CID 174872000
N-(2-methylphenyl)-2-nitrobenzenesulfonamide
CID 786523
N-[2-(methanesulfonamido)phenyl]-2-nitrobenzenesulfonamide
CID 39837774
5-chloro-1-methyl-N-(2-nitrophenyl)imidazole-4-sulfonamide
CID 61051631

Frequently Asked Questions

What is the IUPAC name of N-(methylsulfamoyl)-2-nitroaniline?
The IUPAC name of N-(methylsulfamoyl)-2-nitroaniline (CID 127505599) is N-(methylsulfamoyl)-2-nitroaniline.
What is the SMILES notation for N-(methylsulfamoyl)-2-nitroaniline?
The canonical SMILES for N-(methylsulfamoyl)-2-nitroaniline is CNS(=O)(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(methylsulfamoyl)-2-nitroaniline?
The InChIKey is UQIKTYLAWWAJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O4S/c1-8-15(13,14)9-6-4-2-3-5-7(6)10(11)12/h2-5,8-9H,1H3.
What are the key properties of N-(methylsulfamoyl)-2-nitroaniline?
N-(methylsulfamoyl)-2-nitroaniline has a molecular weight of 231.23 g/mol, XLogP of 0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(methylsulfamoyl)-2-nitroaniline is sourced from PubChem (CID 127505599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).