4-chloro-3-nitro-N-(oxan-4-ylmethyl)benzenesulfonamide

C12H15ClN2O5S — CID 63713698

IUPAC4-chloro-3-nitro-N-(oxan-4-ylmethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)NCC2CCOCC2)ccc1Cl
InChIInChI=1S/C12H15ClN2O5S/c13-11-2-1-10(7-12(11)15(16)17)21(18,19)14-8-9-3-5-20-6-4-9/h1-2,7,9,14H,3-6,8H2
InChIKeyXQJZWRNXXLTLDH-UHFFFAOYSA-N
MW334.78 g/mol
LogP1.95
Rot. Bonds5

About 4-chloro-3-nitro-N-(oxan-4-ylmethyl)benzenesulfonamide

4-chloro-3-nitro-N-(oxan-4-ylmethyl)benzenesulfonamide (PubChem CID 63713698) has the molecular formula C12H15ClN2O5S and a molecular weight of 334.78 g/mol. Its IUPAC name is 4-chloro-3-nitro-N-(oxan-4-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-3-nitro-N-(oxan-4-ylmethyl)benzenesulfonamide
PubChem CID63713698
Molecular FormulaC12H15ClN2O5S
Molecular Weight334.78 g/mol
Exact Mass334.04
IUPAC Name4-chloro-3-nitro-N-(oxan-4-ylmethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)NCC2CCOCC2)ccc1Cl
InChIInChI=1S/C12H15ClN2O5S/c13-11-2-1-10(7-12(11)15(16)17)21(18,19)14-8-9-3-5-20-6-4-9/h1-2,7,9,14H,3-6,8H2
InChIKeyXQJZWRNXXLTLDH-UHFFFAOYSA-N
XLogP1.95
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.78
LogP ≤ 51.95
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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-nitro-N-(oxan-4-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-3-nitro-N-(oxan-4-ylmethyl)benzenesulfonamide (CID 63713698) is 4-chloro-3-nitro-N-(oxan-4-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-3-nitro-N-(oxan-4-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-3-nitro-N-(oxan-4-ylmethyl)benzenesulfonamide is O=[N+]([O-])c1cc(S(=O)(=O)NCC2CCOCC2)ccc1Cl.
What is the InChIKey of 4-chloro-3-nitro-N-(oxan-4-ylmethyl)benzenesulfonamide?
The InChIKey is XQJZWRNXXLTLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O5S/c13-11-2-1-10(7-12(11)15(16)17)21(18,19)14-8-9-3-5-20-6-4-9/h1-2,7,9,14H,3-6,8H2.
What are the key properties of 4-chloro-3-nitro-N-(oxan-4-ylmethyl)benzenesulfonamide?
4-chloro-3-nitro-N-(oxan-4-ylmethyl)benzenesulfonamide has a molecular weight of 334.78 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-nitro-N-(oxan-4-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 63713698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).