4-(azetidin-3-ylamino)-N-methyl-3-nitrobenzenesulfonamide

C10H14N4O4S — CID 66186796

IUPAC4-(azetidin-3-ylamino)-N-methyl-3-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NC2CNC2)c([N+](=O)[O-])c1
InChIInChI=1S/C10H14N4O4S/c1-11-19(17,18)8-2-3-9(10(4-8)14(15)16)13-7-5-12-6-7/h2-4,7,11-13H,5-6H2,1H3
InChIKeyHCBRRNMYOZONFQ-UHFFFAOYSA-N
MW286.31 g/mol
LogP-0.11
Rot. Bonds5

About 4-(azetidin-3-ylamino)-N-methyl-3-nitrobenzenesulfonamide

4-(azetidin-3-ylamino)-N-methyl-3-nitrobenzenesulfonamide (PubChem CID 66186796) has the molecular formula C10H14N4O4S and a molecular weight of 286.31 g/mol. Its IUPAC name is 4-(azetidin-3-ylamino)-N-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-(azetidin-3-ylamino)-N-methyl-3-nitrobenzenesulfonamide
PubChem CID66186796
Molecular FormulaC10H14N4O4S
Molecular Weight286.31 g/mol
Exact Mass286.07
IUPAC Name4-(azetidin-3-ylamino)-N-methyl-3-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NC2CNC2)c([N+](=O)[O-])c1
InChIInChI=1S/C10H14N4O4S/c1-11-19(17,18)8-2-3-9(10(4-8)14(15)16)13-7-5-12-6-7/h2-4,7,11-13H,5-6H2,1H3
InChIKeyHCBRRNMYOZONFQ-UHFFFAOYSA-N
XLogP-0.11
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
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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Related Compounds

4-(cyclopent-3-en-1-ylamino)-N-methyl-3-nitrobenzenesulfonamide
CID 133362103
4-(cyclohexylamino)-N-methyl-3-nitrobenzenesulfonamide
CID 9186979
N-methyl-3-nitro-4-[(1-phenylpyrrolidin-3-yl)amino]benzenesulfonamide
CID 133292246
4-[azetidin-3-yl(methyl)amino]-N-methyl-3-nitrobenzenesulfonamide
CID 66181841
4-[(2-amino-2-methylpropyl)amino]-N-methyl-3-nitrobenzenesulfonamide
CID 78954490
4-[[(1S,2S)-2-(dimethylamino)cyclopentyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 95981827
N-cyclopentyl-2-[4-(methylsulfamoyl)-2-nitroanilino]acetamide
CID 9209200
4-[[cyclobutyl(phenyl)methyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 133286323
N-(2,5-dimethyl-4-nitrophenyl)azetidin-3-amine
CID 103144891
4-[3-(2,6-dimethylmorpholin-4-yl)propylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 24623806
(2R)-2-[4-(methylsulfamoyl)-2-nitroanilino]propanoic acid
CID 120964478
4-(cyclopropylamino)-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9281730

Frequently Asked Questions

What is the IUPAC name of 4-(azetidin-3-ylamino)-N-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-(azetidin-3-ylamino)-N-methyl-3-nitrobenzenesulfonamide (CID 66186796) is 4-(azetidin-3-ylamino)-N-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-(azetidin-3-ylamino)-N-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-(azetidin-3-ylamino)-N-methyl-3-nitrobenzenesulfonamide is CNS(=O)(=O)c1ccc(NC2CNC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(azetidin-3-ylamino)-N-methyl-3-nitrobenzenesulfonamide?
The InChIKey is HCBRRNMYOZONFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O4S/c1-11-19(17,18)8-2-3-9(10(4-8)14(15)16)13-7-5-12-6-7/h2-4,7,11-13H,5-6H2,1H3.
What are the key properties of 4-(azetidin-3-ylamino)-N-methyl-3-nitrobenzenesulfonamide?
4-(azetidin-3-ylamino)-N-methyl-3-nitrobenzenesulfonamide has a molecular weight of 286.31 g/mol, XLogP of -0.11, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidin-3-ylamino)-N-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 66186796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).