3-nitro-N-[1-(oxan-4-yl)pyrazol-4-yl]benzenesulfonamide

C14H16N4O5S — CID 90597867

IUPAC3-nitro-N-[1-(oxan-4-yl)pyrazol-4-yl]benzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)Nc2cnn(C3CCOCC3)c2)c1
InChIInChI=1S/C14H16N4O5S/c19-18(20)13-2-1-3-14(8-13)24(21,22)16-11-9-15-17(10-11)12-4-6-23-7-5-12/h1-3,8-10,12,16H,4-7H2
InChIKeyWSTGUJMMQHISLD-UHFFFAOYSA-N
MW352.37 g/mol
LogP1.94
Rot. Bonds5

About 3-nitro-N-[1-(oxan-4-yl)pyrazol-4-yl]benzenesulfonamide

3-nitro-N-[1-(oxan-4-yl)pyrazol-4-yl]benzenesulfonamide (PubChem CID 90597867) has the molecular formula C14H16N4O5S and a molecular weight of 352.37 g/mol. Its IUPAC name is 3-nitro-N-[1-(oxan-4-yl)pyrazol-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-nitro-N-[1-(oxan-4-yl)pyrazol-4-yl]benzenesulfonamide
PubChem CID90597867
Molecular FormulaC14H16N4O5S
Molecular Weight352.37 g/mol
Exact Mass352.08
IUPAC Name3-nitro-N-[1-(oxan-4-yl)pyrazol-4-yl]benzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)Nc2cnn(C3CCOCC3)c2)c1
InChIInChI=1S/C14H16N4O5S/c19-18(20)13-2-1-3-14(8-13)24(21,22)16-11-9-15-17(10-11)12-4-6-23-7-5-12/h1-3,8-10,12,16H,4-7H2
InChIKeyWSTGUJMMQHISLD-UHFFFAOYSA-N
XLogP1.94
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

3-methoxy-N-[1-(oxan-4-yl)pyrazol-4-yl]benzenesulfonamide
CID 71810300
4-methoxy-3-methyl-N-[1-(oxan-4-yl)pyrazol-4-yl]benzenesulfonamide
CID 90597852
3-chloro-4-fluoro-N-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]benzenesulfonamide
CID 97428238
3-fluoro-4-methoxy-N-[1-(oxolan-3-yl)pyrazol-4-yl]benzenesulfonamide
CID 72719683
N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-nitrobenzenesulfonamide
CID 4772592
N-(5-fluoro-3-pyridinyl)-3-nitrobenzenesulfonamide
CID 110872405
N-(4-bromophenyl)-3-nitrobenzenesulfonamide
CID 598510
N-[4-(cyclopropanecarbonyl)phenyl]-3-nitrobenzenesulfonamide
CID 110604241
morpholin-4-yl-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]methanone
CID 3230698
N-cycloheptyl-3-nitrobenzenesulfonamide
CID 19203727
N-(4-methylphenyl)-3-nitrobenzenesulfonamide;hydrate
CID 90481492
N-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-3-nitrobenzenesulfonamide
CID 22202678

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[1-(oxan-4-yl)pyrazol-4-yl]benzenesulfonamide?
The IUPAC name of 3-nitro-N-[1-(oxan-4-yl)pyrazol-4-yl]benzenesulfonamide (CID 90597867) is 3-nitro-N-[1-(oxan-4-yl)pyrazol-4-yl]benzenesulfonamide.
What is the SMILES notation for 3-nitro-N-[1-(oxan-4-yl)pyrazol-4-yl]benzenesulfonamide?
The canonical SMILES for 3-nitro-N-[1-(oxan-4-yl)pyrazol-4-yl]benzenesulfonamide is O=[N+]([O-])c1cccc(S(=O)(=O)Nc2cnn(C3CCOCC3)c2)c1.
What is the InChIKey of 3-nitro-N-[1-(oxan-4-yl)pyrazol-4-yl]benzenesulfonamide?
The InChIKey is WSTGUJMMQHISLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O5S/c19-18(20)13-2-1-3-14(8-13)24(21,22)16-11-9-15-17(10-11)12-4-6-23-7-5-12/h1-3,8-10,12,16H,4-7H2.
What are the key properties of 3-nitro-N-[1-(oxan-4-yl)pyrazol-4-yl]benzenesulfonamide?
3-nitro-N-[1-(oxan-4-yl)pyrazol-4-yl]benzenesulfonamide has a molecular weight of 352.37 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[1-(oxan-4-yl)pyrazol-4-yl]benzenesulfonamide is sourced from PubChem (CID 90597867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).