4-nitro-N-[1-(quinolin-8-ylmethyl)pyrazol-3-yl]benzenesulfonamide

C19H15N5O4S — CID 48928565

IUPAC4-nitro-N-[1-(quinolin-8-ylmethyl)pyrazol-3-yl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccn(Cc3cccc4cccnc34)n2)cc1
InChIInChI=1S/C19H15N5O4S/c25-24(26)16-6-8-17(9-7-16)29(27,28)22-18-10-12-23(21-18)13-15-4-1-3-14-5-2-11-20-19(14)15/h1-12H,13H2,(H,21,22)
InChIKeyHXNNMOMXQVIKOT-UHFFFAOYSA-N
MW409.43 g/mol
LogP3.19
Rot. Bonds6

About 4-nitro-N-[1-(quinolin-8-ylmethyl)pyrazol-3-yl]benzenesulfonamide

4-nitro-N-[1-(quinolin-8-ylmethyl)pyrazol-3-yl]benzenesulfonamide (PubChem CID 48928565) has the molecular formula C19H15N5O4S and a molecular weight of 409.43 g/mol. Its IUPAC name is 4-nitro-N-[1-(quinolin-8-ylmethyl)pyrazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-nitro-N-[1-(quinolin-8-ylmethyl)pyrazol-3-yl]benzenesulfonamide
PubChem CID48928565
Molecular FormulaC19H15N5O4S
Molecular Weight409.43 g/mol
Exact Mass409.08
IUPAC Name4-nitro-N-[1-(quinolin-8-ylmethyl)pyrazol-3-yl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccn(Cc3cccc4cccnc34)n2)cc1
InChIInChI=1S/C19H15N5O4S/c25-24(26)16-6-8-17(9-7-16)29(27,28)22-18-10-12-23(21-18)13-15-4-1-3-14-5-2-11-20-19(14)15/h1-12H,13H2,(H,21,22)
InChIKeyHXNNMOMXQVIKOT-UHFFFAOYSA-N
XLogP3.19
TPSA120.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 53.19
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-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-nitrobenzenesulfonamide
CID 22203608
(2R)-1-acetyl-2-methyl-N-[1-(quinolin-8-ylmethyl)pyrazol-3-yl]-2,3-dihydroindole-5-sulfonamide
CID 95344598
8-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]quinoline
CID 31864845
N-[1-(quinolin-8-ylmethyl)pyrazol-3-yl]cyclopentanecarboxamide
CID 49011537
4-methoxy-N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]benzenesulfonamide
CID 17022744
4-ethyl-N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]benzenesulfonamide
CID 22206833
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]quinoline-8-sulfonamide
CID 22201715
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-nitrobenzenesulfonamide
CID 3461129
N-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-nitrobenzenesulfonamide
CID 22204637
4-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]benzenesulfonamide
CID 19578079
3,4-difluoro-N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]benzenesulfonamide
CID 22206847
N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide
CID 22203582

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[1-(quinolin-8-ylmethyl)pyrazol-3-yl]benzenesulfonamide?
The IUPAC name of 4-nitro-N-[1-(quinolin-8-ylmethyl)pyrazol-3-yl]benzenesulfonamide (CID 48928565) is 4-nitro-N-[1-(quinolin-8-ylmethyl)pyrazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-nitro-N-[1-(quinolin-8-ylmethyl)pyrazol-3-yl]benzenesulfonamide?
The canonical SMILES for 4-nitro-N-[1-(quinolin-8-ylmethyl)pyrazol-3-yl]benzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccn(Cc3cccc4cccnc34)n2)cc1.
What is the InChIKey of 4-nitro-N-[1-(quinolin-8-ylmethyl)pyrazol-3-yl]benzenesulfonamide?
The InChIKey is HXNNMOMXQVIKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O4S/c25-24(26)16-6-8-17(9-7-16)29(27,28)22-18-10-12-23(21-18)13-15-4-1-3-14-5-2-11-20-19(14)15/h1-12H,13H2,(H,21,22).
What are the key properties of 4-nitro-N-[1-(quinolin-8-ylmethyl)pyrazol-3-yl]benzenesulfonamide?
4-nitro-N-[1-(quinolin-8-ylmethyl)pyrazol-3-yl]benzenesulfonamide has a molecular weight of 409.43 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[1-(quinolin-8-ylmethyl)pyrazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 48928565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).