N-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-2-nitrobenzenesulfonamide

C13H15ClN4O4S — CID 22207434

IUPACN-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-2-nitrobenzenesulfonamide
SMILESCc1c(Cl)cnn1CCCNS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H15ClN4O4S/c1-10-11(14)9-15-17(10)8-4-7-16-23(21,22)13-6-3-2-5-12(13)18(19)20/h2-3,5-6,9,16H,4,7-8H2,1H3
InChIKeyYYKWUFVWZBBOAL-UHFFFAOYSA-N
MW358.81 g/mol
LogP2.12
Rot. Bonds7

About N-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-2-nitrobenzenesulfonamide

N-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-2-nitrobenzenesulfonamide (PubChem CID 22207434) has the molecular formula C13H15ClN4O4S and a molecular weight of 358.81 g/mol. Its IUPAC name is N-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-2-nitrobenzenesulfonamide
PubChem CID22207434
Molecular FormulaC13H15ClN4O4S
Molecular Weight358.81 g/mol
Exact Mass358.05
IUPAC NameN-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-2-nitrobenzenesulfonamide
SMILESCc1c(Cl)cnn1CCCNS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H15ClN4O4S/c1-10-11(14)9-15-17(10)8-4-7-16-23(21,22)13-6-3-2-5-12(13)18(19)20/h2-3,5-6,9,16H,4,7-8H2,1H3
InChIKeyYYKWUFVWZBBOAL-UHFFFAOYSA-N
XLogP2.12
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.81
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-nitro-N-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide
CID 3955828
4-chloro-N-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-2,5-dimethylbenzenesulfonamide
CID 22207456
N-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-3,4-dimethylbenzenesulfonamide
CID 22207421
5-chloro-N-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]thiophene-2-sulfonamide
CID 22207436
N-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-3,4-difluorobenzenesulfonamide
CID 22207431
N-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-4-propan-2-ylbenzenesulfonamide
CID 22207416
N-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]thiophene-2-sulfonamide
CID 22207435
N-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-nitrobenzenesulfonamide
CID 22208675
N-(3-hydroxypropyl)-2-nitrobenzenesulfonamide
CID 4145930
N-(4-methylpentyl)-2-nitrobenzenesulfonamide
CID 3322272
N-[4-[3-(4-chloro-5-methylpyrazol-1-yl)propylsulfamoyl]phenyl]acetamide
CID 22207442
N-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-1,3,5-trimethylpyrazole-4-sulfonamide
CID 22207448

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-2-nitrobenzenesulfonamide (CID 22207434) is N-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-2-nitrobenzenesulfonamide is Cc1c(Cl)cnn1CCCNS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-2-nitrobenzenesulfonamide?
The InChIKey is YYKWUFVWZBBOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O4S/c1-10-11(14)9-15-17(10)8-4-7-16-23(21,22)13-6-3-2-5-12(13)18(19)20/h2-3,5-6,9,16H,4,7-8H2,1H3.
What are the key properties of N-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-2-nitrobenzenesulfonamide?
N-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-2-nitrobenzenesulfonamide has a molecular weight of 358.81 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 22207434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).