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

C15H18N4O5S — CID 90622410

IUPAC2-nitro-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)Nc1cnn(CC2CCOCC2)c1
InChIInChI=1S/C15H18N4O5S/c20-19(21)14-3-1-2-4-15(14)25(22,23)17-13-9-16-18(11-13)10-12-5-7-24-8-6-12/h1-4,9,11-12,17H,5-8,10H2
InChIKeyZZAXLPBDNGXMAT-UHFFFAOYSA-N
MW366.40 g/mol
LogP2.02
Rot. Bonds6

About 2-nitro-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzenesulfonamide

2-nitro-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzenesulfonamide (PubChem CID 90622410) has the molecular formula C15H18N4O5S and a molecular weight of 366.40 g/mol. Its IUPAC name is 2-nitro-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-nitro-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzenesulfonamide
PubChem CID90622410
Molecular FormulaC15H18N4O5S
Molecular Weight366.40 g/mol
Exact Mass366.10
IUPAC Name2-nitro-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)Nc1cnn(CC2CCOCC2)c1
InChIInChI=1S/C15H18N4O5S/c20-19(21)14-3-1-2-4-15(14)25(22,23)17-13-9-16-18(11-13)10-12-5-7-24-8-6-12/h1-4,9,11-12,17H,5-8,10H2
InChIKeyZZAXLPBDNGXMAT-UHFFFAOYSA-N
XLogP2.02
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 52.02
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

N-(1-ethylpyrazol-4-yl)-2-nitrobenzenesulfonamide
CID 39836912
N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-2-nitrobenzenesulfonamide
CID 22203669
5-methyl-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]thiophene-2-sulfonamide
CID 90622425
5-bromo-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]thiophene-2-sulfonamide
CID 90622453
N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 90622431
N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
CID 90622479
3-acetyl-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzenesulfonamide
CID 90622433
4-methoxy-3-methyl-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzenesulfonamide
CID 90622401
4-ethoxy-3-methyl-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzenesulfonamide
CID 90622466
N-(4-morpholin-4-ylphenyl)-2-nitrobenzenesulfonamide
CID 1118418
2-fluoro-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzenesulfonamide
CID 121017030
4-chloro-3-nitro-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzamide
CID 90622132

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzenesulfonamide?
The IUPAC name of 2-nitro-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzenesulfonamide (CID 90622410) is 2-nitro-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzenesulfonamide.
What is the SMILES notation for 2-nitro-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzenesulfonamide?
The canonical SMILES for 2-nitro-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzenesulfonamide is O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1cnn(CC2CCOCC2)c1.
What is the InChIKey of 2-nitro-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzenesulfonamide?
The InChIKey is ZZAXLPBDNGXMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O5S/c20-19(21)14-3-1-2-4-15(14)25(22,23)17-13-9-16-18(11-13)10-12-5-7-24-8-6-12/h1-4,9,11-12,17H,5-8,10H2.
What are the key properties of 2-nitro-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzenesulfonamide?
2-nitro-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzenesulfonamide has a molecular weight of 366.40 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzenesulfonamide is sourced from PubChem (CID 90622410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).