4-chloro-N-(4-fluorophenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzenesulfonamide

C24H23ClFN3O4S — CID 42853491

IUPAC4-chloro-N-(4-fluorophenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzenesulfonamide
SMILESO=[N+]([O-])c1cccc(CN2CCC(N(c3ccc(F)cc3)S(=O)(=O)c3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C24H23ClFN3O4S/c25-19-4-10-24(11-5-19)34(32,33)28(21-8-6-20(26)7-9-21)22-12-14-27(15-13-22)17-18-2-1-3-23(16-18)29(30)31/h1-11,16,22H,12-15,17H2
InChIKeyNMFKMOKMKYTUEG-UHFFFAOYSA-N
MW503.98 g/mol
LogP5.25
Rot. Bonds7

About 4-chloro-N-(4-fluorophenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzenesulfonamide

4-chloro-N-(4-fluorophenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzenesulfonamide (PubChem CID 42853491) has the molecular formula C24H23ClFN3O4S and a molecular weight of 503.98 g/mol. Its IUPAC name is 4-chloro-N-(4-fluorophenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(4-fluorophenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzenesulfonamide
PubChem CID42853491
Molecular FormulaC24H23ClFN3O4S
Molecular Weight503.98 g/mol
Exact Mass503.11
IUPAC Name4-chloro-N-(4-fluorophenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzenesulfonamide
SMILESO=[N+]([O-])c1cccc(CN2CCC(N(c3ccc(F)cc3)S(=O)(=O)c3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C24H23ClFN3O4S/c25-19-4-10-24(11-5-19)34(32,33)28(21-8-6-20(26)7-9-21)22-12-14-27(15-13-22)17-18-2-1-3-23(16-18)29(30)31/h1-11,16,22H,12-15,17H2
InChIKeyNMFKMOKMKYTUEG-UHFFFAOYSA-N
XLogP5.25
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.98
LogP ≤ 55.25
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-fluorophenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-(4-fluorophenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzenesulfonamide (CID 42853491) is 4-chloro-N-(4-fluorophenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(4-fluorophenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(4-fluorophenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzenesulfonamide is O=[N+]([O-])c1cccc(CN2CCC(N(c3ccc(F)cc3)S(=O)(=O)c3ccc(Cl)cc3)CC2)c1.
What is the InChIKey of 4-chloro-N-(4-fluorophenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzenesulfonamide?
The InChIKey is NMFKMOKMKYTUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN3O4S/c25-19-4-10-24(11-5-19)34(32,33)28(21-8-6-20(26)7-9-21)22-12-14-27(15-13-22)17-18-2-1-3-23(16-18)29(30)31/h1-11,16,22H,12-15,17H2.
What are the key properties of 4-chloro-N-(4-fluorophenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzenesulfonamide?
4-chloro-N-(4-fluorophenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzenesulfonamide has a molecular weight of 503.98 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(4-fluorophenyl)-N-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 42853491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).