N-(5-chloro-2-pyrazol-1-ylphenyl)-2-methyl-6-nitrobenzenesulfonamide

C16H13ClN4O4S — CID 60534295

IUPACN-(5-chloro-2-pyrazol-1-ylphenyl)-2-methyl-6-nitrobenzenesulfonamide
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)Nc1cc(Cl)ccc1-n1cccn1
InChIInChI=1S/C16H13ClN4O4S/c1-11-4-2-5-15(21(22)23)16(11)26(24,25)19-13-10-12(17)6-7-14(13)20-9-3-8-18-20/h2-10,19H,1H3
InChIKeyCOOXMQWJFIVNPU-UHFFFAOYSA-N
MW392.82 g/mol
LogP3.54
Rot. Bonds5

About N-(5-chloro-2-pyrazol-1-ylphenyl)-2-methyl-6-nitrobenzenesulfonamide

N-(5-chloro-2-pyrazol-1-ylphenyl)-2-methyl-6-nitrobenzenesulfonamide (PubChem CID 60534295) has the molecular formula C16H13ClN4O4S and a molecular weight of 392.82 g/mol. Its IUPAC name is N-(5-chloro-2-pyrazol-1-ylphenyl)-2-methyl-6-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyrazol-1-ylphenyl)-2-methyl-6-nitrobenzenesulfonamide
PubChem CID60534295
Molecular FormulaC16H13ClN4O4S
Molecular Weight392.82 g/mol
Exact Mass392.03
IUPAC NameN-(5-chloro-2-pyrazol-1-ylphenyl)-2-methyl-6-nitrobenzenesulfonamide
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)Nc1cc(Cl)ccc1-n1cccn1
InChIInChI=1S/C16H13ClN4O4S/c1-11-4-2-5-15(21(22)23)16(11)26(24,25)19-13-10-12(17)6-7-14(13)20-9-3-8-18-20/h2-10,19H,1H3
InChIKeyCOOXMQWJFIVNPU-UHFFFAOYSA-N
XLogP3.54
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.82
LogP ≤ 53.54
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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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyrazol-1-ylphenyl)-2-methyl-6-nitrobenzenesulfonamide?
The IUPAC name of N-(5-chloro-2-pyrazol-1-ylphenyl)-2-methyl-6-nitrobenzenesulfonamide (CID 60534295) is N-(5-chloro-2-pyrazol-1-ylphenyl)-2-methyl-6-nitrobenzenesulfonamide.
What is the SMILES notation for N-(5-chloro-2-pyrazol-1-ylphenyl)-2-methyl-6-nitrobenzenesulfonamide?
The canonical SMILES for N-(5-chloro-2-pyrazol-1-ylphenyl)-2-methyl-6-nitrobenzenesulfonamide is Cc1cccc([N+](=O)[O-])c1S(=O)(=O)Nc1cc(Cl)ccc1-n1cccn1.
What is the InChIKey of N-(5-chloro-2-pyrazol-1-ylphenyl)-2-methyl-6-nitrobenzenesulfonamide?
The InChIKey is COOXMQWJFIVNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O4S/c1-11-4-2-5-15(21(22)23)16(11)26(24,25)19-13-10-12(17)6-7-14(13)20-9-3-8-18-20/h2-10,19H,1H3.
What are the key properties of N-(5-chloro-2-pyrazol-1-ylphenyl)-2-methyl-6-nitrobenzenesulfonamide?
N-(5-chloro-2-pyrazol-1-ylphenyl)-2-methyl-6-nitrobenzenesulfonamide has a molecular weight of 392.82 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyrazol-1-ylphenyl)-2-methyl-6-nitrobenzenesulfonamide is sourced from PubChem (CID 60534295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).