5-[(dimethylamino)methyl]-2-nitrobenzenesulfonamide

C9H13N3O4S — CID 177043028

IUPAC5-[(dimethylamino)methyl]-2-nitrobenzenesulfonamide
SMILESCN(C)Cc1ccc([N+](=O)[O-])c(S(N)(=O)=O)c1
InChIInChI=1S/C9H13N3O4S/c1-11(2)6-7-3-4-8(12(13)14)9(5-7)17(10,15)16/h3-5H,6H2,1-2H3,(H2,10,15,16)
InChIKeyZLUORKLSTJJBFI-UHFFFAOYSA-N
MW259.29 g/mol
LogP0.30
Rot. Bonds4

About 5-[(dimethylamino)methyl]-2-nitrobenzenesulfonamide

5-[(dimethylamino)methyl]-2-nitrobenzenesulfonamide (PubChem CID 177043028) has the molecular formula C9H13N3O4S and a molecular weight of 259.29 g/mol. Its IUPAC name is 5-[(dimethylamino)methyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name5-[(dimethylamino)methyl]-2-nitrobenzenesulfonamide
PubChem CID177043028
Molecular FormulaC9H13N3O4S
Molecular Weight259.29 g/mol
Exact Mass259.06
IUPAC Name5-[(dimethylamino)methyl]-2-nitrobenzenesulfonamide
SMILESCN(C)Cc1ccc([N+](=O)[O-])c(S(N)(=O)=O)c1
InChIInChI=1S/C9H13N3O4S/c1-11(2)6-7-3-4-8(12(13)14)9(5-7)17(10,15)16/h3-5H,6H2,1-2H3,(H2,10,15,16)
InChIKeyZLUORKLSTJJBFI-UHFFFAOYSA-N
XLogP0.30
TPSA106.54 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 ≤ 50.30
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

N,N-dimethyl-1-(4-methyl-3-nitrophenyl)methanamine
CID 58723694
4-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-3-nitrobenzenesulfonamide
CID 133411459
4-[(4-chloro-3-fluorophenyl)methyl-methylamino]-3-nitrobenzenesulfonamide
CID 133431124
4-[(4-ethylphenyl)methyl-methylamino]-3-nitrobenzenesulfonamide
CID 9113587
3-fluoro-2-methyl-4-nitrobenzenesulfonamide
CID 135743403
3-methyl-2,4-dinitrobenzenesulfonamide
CID 87787870
4-[[methyl(3-methylbutan-2-yl)amino]methyl]-2-nitroaniline
CID 62182775
4-chloro-5-fluoro-2-nitrobenzenesulfonamide
CID 66077255
N'-[(4-methoxy-3-nitrophenyl)methyl]-N'-methylethane-1,2-diamine
CID 55103758
6-[(dimethylamino)methyl]-1,3-benzodioxole-4-sulfonamide
CID 83272130
4-[[bis(methylsulfonyl)amino]methyl]-2-methylsulfonylbenzenesulfonamide
CID 163361981
N-[(3,4-difluorophenyl)methyl]-4-methoxy-N-methyl-2-nitrobenzenesulfonamide
CID 55556018

Frequently Asked Questions

What is the IUPAC name of 5-[(dimethylamino)methyl]-2-nitrobenzenesulfonamide?
The IUPAC name of 5-[(dimethylamino)methyl]-2-nitrobenzenesulfonamide (CID 177043028) is 5-[(dimethylamino)methyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for 5-[(dimethylamino)methyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for 5-[(dimethylamino)methyl]-2-nitrobenzenesulfonamide is CN(C)Cc1ccc([N+](=O)[O-])c(S(N)(=O)=O)c1.
What is the InChIKey of 5-[(dimethylamino)methyl]-2-nitrobenzenesulfonamide?
The InChIKey is ZLUORKLSTJJBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4S/c1-11(2)6-7-3-4-8(12(13)14)9(5-7)17(10,15)16/h3-5H,6H2,1-2H3,(H2,10,15,16).
What are the key properties of 5-[(dimethylamino)methyl]-2-nitrobenzenesulfonamide?
5-[(dimethylamino)methyl]-2-nitrobenzenesulfonamide has a molecular weight of 259.29 g/mol, XLogP of 0.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(dimethylamino)methyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 177043028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).