3-(dimethylamino)-N-methyl-5-nitrobenzenesulfonamide

C9H13N3O4S — CID 67344607

IUPAC3-(dimethylamino)-N-methyl-5-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1cc(N(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C9H13N3O4S/c1-10-17(15,16)9-5-7(11(2)3)4-8(6-9)12(13)14/h4-6,10H,1-3H3
InChIKeyIMKVRIVVWMTHRB-UHFFFAOYSA-N
MW259.29 g/mol
LogP0.57
Rot. Bonds4

About 3-(dimethylamino)-N-methyl-5-nitrobenzenesulfonamide

3-(dimethylamino)-N-methyl-5-nitrobenzenesulfonamide (PubChem CID 67344607) has the molecular formula C9H13N3O4S and a molecular weight of 259.29 g/mol. Its IUPAC name is 3-(dimethylamino)-N-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-(dimethylamino)-N-methyl-5-nitrobenzenesulfonamide
PubChem CID67344607
Molecular FormulaC9H13N3O4S
Molecular Weight259.29 g/mol
Exact Mass259.06
IUPAC Name3-(dimethylamino)-N-methyl-5-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1cc(N(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C9H13N3O4S/c1-10-17(15,16)9-5-7(11(2)3)4-8(6-9)12(13)14/h4-6,10H,1-3H3
InChIKeyIMKVRIVVWMTHRB-UHFFFAOYSA-N
XLogP0.57
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 50.57
H-Bond Donors ≤ 51
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

3-bromo-N,N-dimethyl-5-(4-nitrophenyl)sulfonylaniline
CID 19605486
N,2,3-trimethyl-5-nitrobenzenesulfonamide
CID 26527022
N-[2-(methylamino)ethyl]-3,5-dinitrobenzenesulfonamide;hydrochloride
CID 14723805
3-N,3-N-dimethyl-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80765756
2-(dimethylamino)-N-[4-(methylsulfamoyl)phenyl]-5-nitrobenzamide
CID 9188395
N-methyl-4-(2-methyl-5-nitrophenyl)benzenesulfonamide
CID 110453871
1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80770276
2-hydrazinyl-N-methyl-4-nitrobenzenesulfonamide
CID 43142196
N,2-dimethyl-4-nitrobenzenesulfonamide
CID 37477651
4-[azetidin-3-yl(methyl)amino]-N-methyl-3-nitrobenzenesulfonamide
CID 66181841
N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-3-nitrobenzenesulfonamide
CID 43956490
2-ethyl-N-methyl-4-nitrobenzenesulfonamide
CID 158476793

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-N-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of 3-(dimethylamino)-N-methyl-5-nitrobenzenesulfonamide (CID 67344607) is 3-(dimethylamino)-N-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for 3-(dimethylamino)-N-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for 3-(dimethylamino)-N-methyl-5-nitrobenzenesulfonamide is CNS(=O)(=O)c1cc(N(C)C)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(dimethylamino)-N-methyl-5-nitrobenzenesulfonamide?
The InChIKey is IMKVRIVVWMTHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4S/c1-10-17(15,16)9-5-7(11(2)3)4-8(6-9)12(13)14/h4-6,10H,1-3H3.
What are the key properties of 3-(dimethylamino)-N-methyl-5-nitrobenzenesulfonamide?
3-(dimethylamino)-N-methyl-5-nitrobenzenesulfonamide has a molecular weight of 259.29 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-N-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 67344607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).