4-(azetidin-1-yl)-N-tert-butyl-3-nitrobenzenesulfonamide

C13H19N3O4S — CID 17491207

IUPAC4-(azetidin-1-yl)-N-tert-butyl-3-nitrobenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(N2CCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O4S/c1-13(2,3)14-21(19,20)10-5-6-11(15-7-4-8-15)12(9-10)16(17)18/h5-6,9,14H,4,7-8H2,1-3H3
InChIKeyBXYODSGQXMLGBV-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.88
Rot. Bonds4

About 4-(azetidin-1-yl)-N-tert-butyl-3-nitrobenzenesulfonamide

4-(azetidin-1-yl)-N-tert-butyl-3-nitrobenzenesulfonamide (PubChem CID 17491207) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 4-(azetidin-1-yl)-N-tert-butyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-(azetidin-1-yl)-N-tert-butyl-3-nitrobenzenesulfonamide
PubChem CID17491207
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name4-(azetidin-1-yl)-N-tert-butyl-3-nitrobenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(N2CCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O4S/c1-13(2,3)14-21(19,20)10-5-6-11(15-7-4-8-15)12(9-10)16(17)18/h5-6,9,14H,4,7-8H2,1-3H3
InChIKeyBXYODSGQXMLGBV-UHFFFAOYSA-N
XLogP1.88
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.88
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

4-(azetidin-1-yl)-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide
CID 25343713
N-butyl-3-nitro-4-piperidin-1-ylbenzenesulfonamide
CID 21205326
4-(4-acetylpiperazin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 9279383
4-(4-fluoropiperidin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 67992994
N-methyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzenesulfonamide
CID 9283312
4-(4-methylpiperazin-4-ium-1-yl)-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 9186167
4-(1,4-diazepan-1-yl)-3-nitro-N-phenylbenzenesulfonamide;hydrochloride
CID 22272566
N-tert-butyl-3-fluoro-4-nitrobenzenesulfonamide
CID 82844200
N-[(2R)-1-methoxypropan-2-yl]-3-nitro-4-piperidin-1-ylbenzenesulfonamide
CID 9186041
4-(benzotriazol-1-yl)-N-tert-butyl-3-nitrobenzenesulfonamide
CID 9212263
N-(2,4-dinitro-5-piperidin-1-ylphenyl)-4-methylbenzenesulfonamide
CID 169372915
1-methylsulfonyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-1,4-diazepane
CID 24632022

Frequently Asked Questions

What is the IUPAC name of 4-(azetidin-1-yl)-N-tert-butyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-(azetidin-1-yl)-N-tert-butyl-3-nitrobenzenesulfonamide (CID 17491207) is 4-(azetidin-1-yl)-N-tert-butyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-(azetidin-1-yl)-N-tert-butyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-(azetidin-1-yl)-N-tert-butyl-3-nitrobenzenesulfonamide is CC(C)(C)NS(=O)(=O)c1ccc(N2CCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(azetidin-1-yl)-N-tert-butyl-3-nitrobenzenesulfonamide?
The InChIKey is BXYODSGQXMLGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-13(2,3)14-21(19,20)10-5-6-11(15-7-4-8-15)12(9-10)16(17)18/h5-6,9,14H,4,7-8H2,1-3H3.
What are the key properties of 4-(azetidin-1-yl)-N-tert-butyl-3-nitrobenzenesulfonamide?
4-(azetidin-1-yl)-N-tert-butyl-3-nitrobenzenesulfonamide has a molecular weight of 313.38 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidin-1-yl)-N-tert-butyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 17491207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).