4-chloro-N-(4-chlorophenyl)-2-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide

C18H13Cl2N3O4S — CID 52708249

IUPAC4-chloro-N-(4-chlorophenyl)-2-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)N(Cc1cccnc1)c1ccc(Cl)cc1
InChIInChI=1S/C18H13Cl2N3O4S/c19-14-3-6-16(7-4-14)22(12-13-2-1-9-21-11-13)28(26,27)18-8-5-15(20)10-17(18)23(24)25/h1-11H,12H2
InChIKeyOQGBVBABPSKGGJ-UHFFFAOYSA-N
MW438.29 g/mol
LogP4.69
Rot. Bonds6

About 4-chloro-N-(4-chlorophenyl)-2-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide

4-chloro-N-(4-chlorophenyl)-2-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide (PubChem CID 52708249) has the molecular formula C18H13Cl2N3O4S and a molecular weight of 438.29 g/mol. Its IUPAC name is 4-chloro-N-(4-chlorophenyl)-2-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(4-chlorophenyl)-2-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide
PubChem CID52708249
Molecular FormulaC18H13Cl2N3O4S
Molecular Weight438.29 g/mol
Exact Mass437.00
IUPAC Name4-chloro-N-(4-chlorophenyl)-2-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)N(Cc1cccnc1)c1ccc(Cl)cc1
InChIInChI=1S/C18H13Cl2N3O4S/c19-14-3-6-16(7-4-14)22(12-13-2-1-9-21-11-13)28(26,27)18-8-5-15(20)10-17(18)23(24)25/h1-11H,12H2
InChIKeyOQGBVBABPSKGGJ-UHFFFAOYSA-N
XLogP4.69
TPSA93.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.29
LogP ≤ 54.69
H-Bond Donors ≤ 50
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-N-(4-chlorophenyl)-2-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-(4-chlorophenyl)-2-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide (CID 52708249) is 4-chloro-N-(4-chlorophenyl)-2-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(4-chlorophenyl)-2-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(4-chlorophenyl)-2-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide is O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)N(Cc1cccnc1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-(4-chlorophenyl)-2-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The InChIKey is OQGBVBABPSKGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2N3O4S/c19-14-3-6-16(7-4-14)22(12-13-2-1-9-21-11-13)28(26,27)18-8-5-15(20)10-17(18)23(24)25/h1-11H,12H2.
What are the key properties of 4-chloro-N-(4-chlorophenyl)-2-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide?
4-chloro-N-(4-chlorophenyl)-2-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide has a molecular weight of 438.29 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(4-chlorophenyl)-2-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 52708249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).