4-chloro-N-[(2-fluoro-6-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide

C14H12ClFN2O5S — CID 91608632

IUPAC4-chloro-N-[(2-fluoro-6-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide
SMILESCOc1cccc(F)c1CNS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C14H12ClFN2O5S/c1-23-14-4-2-3-12(16)10(14)8-17-24(21,22)9-5-6-11(15)13(7-9)18(19)20/h2-7,17H,8H2,1H3
InChIKeyYSVXGVGNKDLMKR-UHFFFAOYSA-N
MW374.78 g/mol
LogP2.87
Rot. Bonds6

About 4-chloro-N-[(2-fluoro-6-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide

4-chloro-N-[(2-fluoro-6-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide (PubChem CID 91608632) has the molecular formula C14H12ClFN2O5S and a molecular weight of 374.78 g/mol. Its IUPAC name is 4-chloro-N-[(2-fluoro-6-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(2-fluoro-6-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide
PubChem CID91608632
Molecular FormulaC14H12ClFN2O5S
Molecular Weight374.78 g/mol
Exact Mass374.01
IUPAC Name4-chloro-N-[(2-fluoro-6-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide
SMILESCOc1cccc(F)c1CNS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C14H12ClFN2O5S/c1-23-14-4-2-3-12(16)10(14)8-17-24(21,22)9-5-6-11(15)13(7-9)18(19)20/h2-7,17H,8H2,1H3
InChIKeyYSVXGVGNKDLMKR-UHFFFAOYSA-N
XLogP2.87
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.78
LogP ≤ 52.87
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-N-[(2-fluoro-6-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-chloro-N-[(2-fluoro-6-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide (CID 91608632) is 4-chloro-N-[(2-fluoro-6-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(2-fluoro-6-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(2-fluoro-6-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide is COc1cccc(F)c1CNS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-[(2-fluoro-6-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide?
The InChIKey is YSVXGVGNKDLMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2O5S/c1-23-14-4-2-3-12(16)10(14)8-17-24(21,22)9-5-6-11(15)13(7-9)18(19)20/h2-7,17H,8H2,1H3.
What are the key properties of 4-chloro-N-[(2-fluoro-6-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide?
4-chloro-N-[(2-fluoro-6-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide has a molecular weight of 374.78 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2-fluoro-6-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 91608632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).