N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-nitrobenzenesulfonamide

C16H12ClFN4O4S — CID 3461129

IUPACN-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccn(Cc3ccc(F)cc3Cl)n2)c1
InChIInChI=1S/C16H12ClFN4O4S/c17-15-8-12(18)5-4-11(15)10-21-7-6-16(19-21)20-27(25,26)14-3-1-2-13(9-14)22(23)24/h1-9H,10H2,(H,19,20)
InChIKeyFYIOYUJLPNKESB-UHFFFAOYSA-N
MW410.81 g/mol
LogP3.43
Rot. Bonds6

About N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-nitrobenzenesulfonamide

N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-nitrobenzenesulfonamide (PubChem CID 3461129) has the molecular formula C16H12ClFN4O4S and a molecular weight of 410.81 g/mol. Its IUPAC name is N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-nitrobenzenesulfonamide
PubChem CID3461129
Molecular FormulaC16H12ClFN4O4S
Molecular Weight410.81 g/mol
Exact Mass410.03
IUPAC NameN-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccn(Cc3ccc(F)cc3Cl)n2)c1
InChIInChI=1S/C16H12ClFN4O4S/c17-15-8-12(18)5-4-11(15)10-21-7-6-16(19-21)20-27(25,26)14-3-1-2-13(9-14)22(23)24/h1-9H,10H2,(H,19,20)
InChIKeyFYIOYUJLPNKESB-UHFFFAOYSA-N
XLogP3.43
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.81
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-nitrobenzenesulfonamide
CID 22203608
N-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-nitrobenzenesulfonamide
CID 22204637
N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide
CID 22203582
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19276876
1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19401326
4-nitro-N-[1-(quinolin-8-ylmethyl)pyrazol-3-yl]benzenesulfonamide
CID 48928565
N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-nitrobenzenesulfonamide
CID 4772592
N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3,4-dimethylbenzenesulfonamide
CID 22203546
3,4-difluoro-N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]benzenesulfonamide
CID 22206847
N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-nitrobenzenesulfonamide
CID 22201790
2,5-dichloro-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide
CID 22206532
4-tert-butyl-N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide
CID 22203594

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-nitrobenzenesulfonamide (CID 3461129) is N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-nitrobenzenesulfonamide is O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccn(Cc3ccc(F)cc3Cl)n2)c1.
What is the InChIKey of N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-nitrobenzenesulfonamide?
The InChIKey is FYIOYUJLPNKESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN4O4S/c17-15-8-12(18)5-4-11(15)10-21-7-6-16(19-21)20-27(25,26)14-3-1-2-13(9-14)22(23)24/h1-9H,10H2,(H,19,20).
What are the key properties of N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-nitrobenzenesulfonamide?
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-nitrobenzenesulfonamide has a molecular weight of 410.81 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 3461129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).