1-(dimethylsulfamoylamino)-3-nitrobenzene

C8H11N3O4S — CID 721778

IUPAC1-(dimethylsulfamoylamino)-3-nitrobenzene
SMILESCN(C)S(=O)(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C8H11N3O4S/c1-10(2)16(14,15)9-7-4-3-5-8(6-7)11(12)13/h3-6,9H,1-2H3
InChIKeyNEDZHLALERRIPP-UHFFFAOYSA-N
MW245.26 g/mol
LogP0.81
Rot. Bonds4

About 1-(dimethylsulfamoylamino)-3-nitrobenzene

1-(dimethylsulfamoylamino)-3-nitrobenzene (PubChem CID 721778) has the molecular formula C8H11N3O4S and a molecular weight of 245.26 g/mol. Its IUPAC name is 1-(dimethylsulfamoylamino)-3-nitrobenzene.

Molecular Properties

Compound Name1-(dimethylsulfamoylamino)-3-nitrobenzene
PubChem CID721778
Molecular FormulaC8H11N3O4S
Molecular Weight245.26 g/mol
Exact Mass245.05
IUPAC Name1-(dimethylsulfamoylamino)-3-nitrobenzene
SMILESCN(C)S(=O)(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C8H11N3O4S/c1-10(2)16(14,15)9-7-4-3-5-8(6-7)11(12)13/h3-6,9H,1-2H3
InChIKeyNEDZHLALERRIPP-UHFFFAOYSA-N
XLogP0.81
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 50.81
H-Bond Donors ≤ 51
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

CID 89107790
CID 89107790
N-(3-nitrophenyl)propane-2-sulfonamide
CID 62998710
2-chloro-1-(dimethylsulfamoylamino)-4-nitrobenzene
CID 3515544
2-[(3-nitrophenyl)sulfamoyl]propanoic acid
CID 54947217
2-bromo-N-(3-nitrophenyl)benzenesulfonamide
CID 26952317
N-(3-nitrophenyl)thiophene-2-sulfonamide
CID 768865
CID 58015538
CID 58015538
ethane;methanol;N-methyl-3-nitroaniline
CID 144908950
2-[ethylsulfonyl(methyl)amino]-N-(3-nitrophenyl)acetamide
CID 99818120
3-amino-4-methoxy-N-(3-nitrophenyl)benzenesulfonamide
CID 22759589
ethane;N-(3-nitrophenyl)acetamide
CID 90876834
5-bromo-N-(3-nitrophenyl)thiophene-2-sulfonamide
CID 2198378

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylsulfamoylamino)-3-nitrobenzene?
The IUPAC name of 1-(dimethylsulfamoylamino)-3-nitrobenzene (CID 721778) is 1-(dimethylsulfamoylamino)-3-nitrobenzene.
What is the SMILES notation for 1-(dimethylsulfamoylamino)-3-nitrobenzene?
The canonical SMILES for 1-(dimethylsulfamoylamino)-3-nitrobenzene is CN(C)S(=O)(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(dimethylsulfamoylamino)-3-nitrobenzene?
The InChIKey is NEDZHLALERRIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O4S/c1-10(2)16(14,15)9-7-4-3-5-8(6-7)11(12)13/h3-6,9H,1-2H3.
What are the key properties of 1-(dimethylsulfamoylamino)-3-nitrobenzene?
1-(dimethylsulfamoylamino)-3-nitrobenzene has a molecular weight of 245.26 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylsulfamoylamino)-3-nitrobenzene is sourced from PubChem (CID 721778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).