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

C16H12Cl2N4O4S — CID 22206393

IUPACN-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)Nc1nn(Cc2ccccc2Cl)cc1Cl
InChIInChI=1S/C16H12Cl2N4O4S/c17-12-6-2-1-5-11(12)9-21-10-13(18)16(19-21)20-27(25,26)15-8-4-3-7-14(15)22(23)24/h1-8,10H,9H2,(H,19,20)
InChIKeySDLAFGJSJKQCBA-UHFFFAOYSA-N
MW427.27 g/mol
LogP3.95
Rot. Bonds6

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

N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-nitrobenzenesulfonamide (PubChem CID 22206393) has the molecular formula C16H12Cl2N4O4S and a molecular weight of 427.27 g/mol. Its IUPAC name is N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-nitrobenzenesulfonamide
PubChem CID22206393
Molecular FormulaC16H12Cl2N4O4S
Molecular Weight427.27 g/mol
Exact Mass426.00
IUPAC NameN-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)Nc1nn(Cc2ccccc2Cl)cc1Cl
InChIInChI=1S/C16H12Cl2N4O4S/c17-12-6-2-1-5-11(12)9-21-10-13(18)16(19-21)20-27(25,26)15-8-4-3-7-14(15)22(23)24/h1-8,10H,9H2,(H,19,20)
InChIKeySDLAFGJSJKQCBA-UHFFFAOYSA-N
XLogP3.95
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.27
LogP ≤ 53.95
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-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]methanesulfonamide
CID 22206402
N-(1-benzyl-4-chloropyrazol-3-yl)-2,4-difluorobenzenesulfonamide
CID 22207182
N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-2-nitrobenzenesulfonamide
CID 22203669
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2,4,6-trimethylbenzenesulfonamide
CID 22205796
4-chloro-1-[(2-fluorophenyl)methyl]-3-nitropyrazole
CID 7017487
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-ethyl-5-methylpyrazole-4-sulfonamide
CID 22205801
N-(1-ethylpyrazol-3-yl)-2-nitrobenzenesulfonamide
CID 22209192
N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-phenylmethanesulfonamide
CID 39853499
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2,4-dimethoxybenzenesulfonamide
CID 22205775
N-(1-ethylpyrazol-4-yl)-2-nitrobenzenesulfonamide
CID 39836912
N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1-phenylmethanesulfonamide
CID 22207135
N-(3,5-dichlorophenyl)-2-nitrobenzenesulfonamide
CID 779344

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-nitrobenzenesulfonamide (CID 22206393) is N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-nitrobenzenesulfonamide is O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1nn(Cc2ccccc2Cl)cc1Cl.
What is the InChIKey of N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-nitrobenzenesulfonamide?
The InChIKey is SDLAFGJSJKQCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N4O4S/c17-12-6-2-1-5-11(12)9-21-10-13(18)16(19-21)20-27(25,26)15-8-4-3-7-14(15)22(23)24/h1-8,10H,9H2,(H,19,20).
What are the key properties of N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-nitrobenzenesulfonamide?
N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-nitrobenzenesulfonamide has a molecular weight of 427.27 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 22206393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).