N-(4-ethyl-1H-pyrazol-5-yl)-2-methyl-6-nitrobenzenesulfonamide

C12H14N4O4S — CID 104621059

IUPACN-(4-ethyl-1H-pyrazol-5-yl)-2-methyl-6-nitrobenzenesulfonamide
SMILESCCc1cn[nH]c1NS(=O)(=O)c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O4S/c1-3-9-7-13-14-12(9)15-21(19,20)11-8(2)5-4-6-10(11)16(17)18/h4-7H,3H2,1-2H3,(H2,13,14,15)
InChIKeyCFDVIGCPFVVDJI-UHFFFAOYSA-N
MW310.34 g/mol
LogP1.99
Rot. Bonds5

About N-(4-ethyl-1H-pyrazol-5-yl)-2-methyl-6-nitrobenzenesulfonamide

N-(4-ethyl-1H-pyrazol-5-yl)-2-methyl-6-nitrobenzenesulfonamide (PubChem CID 104621059) has the molecular formula C12H14N4O4S and a molecular weight of 310.34 g/mol. Its IUPAC name is N-(4-ethyl-1H-pyrazol-5-yl)-2-methyl-6-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(4-ethyl-1H-pyrazol-5-yl)-2-methyl-6-nitrobenzenesulfonamide
PubChem CID104621059
Molecular FormulaC12H14N4O4S
Molecular Weight310.34 g/mol
Exact Mass310.07
IUPAC NameN-(4-ethyl-1H-pyrazol-5-yl)-2-methyl-6-nitrobenzenesulfonamide
SMILESCCc1cn[nH]c1NS(=O)(=O)c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O4S/c1-3-9-7-13-14-12(9)15-21(19,20)11-8(2)5-4-6-10(11)16(17)18/h4-7H,3H2,1-2H3,(H2,13,14,15)
InChIKeyCFDVIGCPFVVDJI-UHFFFAOYSA-N
XLogP1.99
TPSA117.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 51.99
H-Bond Donors ≤ 52
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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Related Compounds

N,2-dimethyl-6-nitrobenzenesulfonamide
CID 43446418
6-amino-N-(4-ethyl-1H-pyrazol-5-yl)-2,3-dimethylbenzenesulfonamide
CID 104617205
N-(4-ethyl-1H-pyrazol-5-yl)-3-methylbenzenesulfonamide
CID 113433884
N-[(2R)-1-hydroxybutan-2-yl]-2-methyl-6-nitrobenzenesulfonamide
CID 93084012
2-methyl-6-nitro-N-pentylbenzenesulfonamide
CID 47034876
N-(2-aminophenyl)-2-methyl-6-nitrobenzenesulfonamide
CID 43605528
N-(1-cyanopropyl)-2-methyl-6-nitrobenzenesulfonamide
CID 61123846
2-chloro-N-(4-ethyl-1H-pyrazol-5-yl)-4-nitrobenzenesulfonamide
CID 104620991
2-methyl-6-nitro-N-(1H-pyrrol-3-ylmethyl)benzenesulfonamide
CID 106386167
4-amino-N-(4-ethyl-1H-pyrazol-5-yl)benzenesulfonamide
CID 104617220
2-methyl-6-nitro-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120716089
N-(4-bromo-3-methylphenyl)-2-methyl-6-nitrobenzenesulfonamide
CID 55731702

Frequently Asked Questions

What is the IUPAC name of N-(4-ethyl-1H-pyrazol-5-yl)-2-methyl-6-nitrobenzenesulfonamide?
The IUPAC name of N-(4-ethyl-1H-pyrazol-5-yl)-2-methyl-6-nitrobenzenesulfonamide (CID 104621059) is N-(4-ethyl-1H-pyrazol-5-yl)-2-methyl-6-nitrobenzenesulfonamide.
What is the SMILES notation for N-(4-ethyl-1H-pyrazol-5-yl)-2-methyl-6-nitrobenzenesulfonamide?
The canonical SMILES for N-(4-ethyl-1H-pyrazol-5-yl)-2-methyl-6-nitrobenzenesulfonamide is CCc1cn[nH]c1NS(=O)(=O)c1c(C)cccc1[N+](=O)[O-].
What is the InChIKey of N-(4-ethyl-1H-pyrazol-5-yl)-2-methyl-6-nitrobenzenesulfonamide?
The InChIKey is CFDVIGCPFVVDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4S/c1-3-9-7-13-14-12(9)15-21(19,20)11-8(2)5-4-6-10(11)16(17)18/h4-7H,3H2,1-2H3,(H2,13,14,15).
What are the key properties of N-(4-ethyl-1H-pyrazol-5-yl)-2-methyl-6-nitrobenzenesulfonamide?
N-(4-ethyl-1H-pyrazol-5-yl)-2-methyl-6-nitrobenzenesulfonamide has a molecular weight of 310.34 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethyl-1H-pyrazol-5-yl)-2-methyl-6-nitrobenzenesulfonamide is sourced from PubChem (CID 104621059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).