4-[azetidin-3-yl(methyl)amino]-N-methyl-3-nitrobenzenesulfonamide

C11H16N4O4S — CID 66181841

IUPAC4-[azetidin-3-yl(methyl)amino]-N-methyl-3-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N(C)C2CNC2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H16N4O4S/c1-12-20(18,19)9-3-4-10(11(5-9)15(16)17)14(2)8-6-13-7-8/h3-5,8,12-13H,6-7H2,1-2H3
InChIKeyNHDGHQZHXDTBDX-UHFFFAOYSA-N
MW300.34 g/mol
LogP-0.09
Rot. Bonds5

About 4-[azetidin-3-yl(methyl)amino]-N-methyl-3-nitrobenzenesulfonamide

4-[azetidin-3-yl(methyl)amino]-N-methyl-3-nitrobenzenesulfonamide (PubChem CID 66181841) has the molecular formula C11H16N4O4S and a molecular weight of 300.34 g/mol. Its IUPAC name is 4-[azetidin-3-yl(methyl)amino]-N-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[azetidin-3-yl(methyl)amino]-N-methyl-3-nitrobenzenesulfonamide
PubChem CID66181841
Molecular FormulaC11H16N4O4S
Molecular Weight300.34 g/mol
Exact Mass300.09
IUPAC Name4-[azetidin-3-yl(methyl)amino]-N-methyl-3-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N(C)C2CNC2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H16N4O4S/c1-12-20(18,19)9-3-4-10(11(5-9)15(16)17)14(2)8-6-13-7-8/h3-5,8,12-13H,6-7H2,1-2H3
InChIKeyNHDGHQZHXDTBDX-UHFFFAOYSA-N
XLogP-0.09
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 4-[azetidin-3-yl(methyl)amino]-N-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[azetidin-3-yl(methyl)amino]-N-methyl-3-nitrobenzenesulfonamide (CID 66181841) is 4-[azetidin-3-yl(methyl)amino]-N-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[azetidin-3-yl(methyl)amino]-N-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[azetidin-3-yl(methyl)amino]-N-methyl-3-nitrobenzenesulfonamide is CNS(=O)(=O)c1ccc(N(C)C2CNC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[azetidin-3-yl(methyl)amino]-N-methyl-3-nitrobenzenesulfonamide?
The InChIKey is NHDGHQZHXDTBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O4S/c1-12-20(18,19)9-3-4-10(11(5-9)15(16)17)14(2)8-6-13-7-8/h3-5,8,12-13H,6-7H2,1-2H3.
What are the key properties of 4-[azetidin-3-yl(methyl)amino]-N-methyl-3-nitrobenzenesulfonamide?
4-[azetidin-3-yl(methyl)amino]-N-methyl-3-nitrobenzenesulfonamide has a molecular weight of 300.34 g/mol, XLogP of -0.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[azetidin-3-yl(methyl)amino]-N-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 66181841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).