4-nitro-N-(6-piperazin-1-ylpyrimidin-4-yl)benzenesulfonamide

C14H16N6O4S — CID 165493887

IUPAC4-nitro-N-(6-piperazin-1-ylpyrimidin-4-yl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)Nc2cc(N3CCNCC3)ncn2)cc1
InChIInChI=1S/C14H16N6O4S/c21-20(22)11-1-3-12(4-2-11)25(23,24)18-13-9-14(17-10-16-13)19-7-5-15-6-8-19/h1-4,9-10,15H,5-8H2,(H,16,17,18)
InChIKeyMPJZSNWUCIUMGV-UHFFFAOYSA-N
MW364.39 g/mol
LogP0.60
Rot. Bonds5

About 4-nitro-N-(6-piperazin-1-ylpyrimidin-4-yl)benzenesulfonamide

4-nitro-N-(6-piperazin-1-ylpyrimidin-4-yl)benzenesulfonamide (PubChem CID 165493887) has the molecular formula C14H16N6O4S and a molecular weight of 364.39 g/mol. Its IUPAC name is 4-nitro-N-(6-piperazin-1-ylpyrimidin-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-nitro-N-(6-piperazin-1-ylpyrimidin-4-yl)benzenesulfonamide
PubChem CID165493887
Molecular FormulaC14H16N6O4S
Molecular Weight364.39 g/mol
Exact Mass364.10
IUPAC Name4-nitro-N-(6-piperazin-1-ylpyrimidin-4-yl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)Nc2cc(N3CCNCC3)ncn2)cc1
InChIInChI=1S/C14H16N6O4S/c21-20(22)11-1-3-12(4-2-11)25(23,24)18-13-9-14(17-10-16-13)19-7-5-15-6-8-19/h1-4,9-10,15H,5-8H2,(H,16,17,18)
InChIKeyMPJZSNWUCIUMGV-UHFFFAOYSA-N
XLogP0.60
TPSA130.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

4-nitro-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122308396
3-(4-nitrophenyl)-6-piperazin-1-ylpyridazine
CID 75359389
N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-4-nitrobenzamide
CID 90543897
4-cyano-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122327763
N-(azocan-5-yl)-4-nitrobenzenesulfonamide
CID 165494154
4-(4-fluorophenyl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 121107487
2-chloro-5-nitro-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)benzamide
CID 90544841
4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
CID 119966206
4-fluoro-N-(6-pyrazol-1-ylpyrimidin-4-yl)benzenesulfonamide
CID 121135011
N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-4-nitrobenzenesulfonamide
CID 46268131
N-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-2-(4-nitrophenyl)acetamide
CID 90545987
N-(5-methoxy-2-pyridinyl)-4-nitrobenzenesulfonamide
CID 67305769

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-(6-piperazin-1-ylpyrimidin-4-yl)benzenesulfonamide?
The IUPAC name of 4-nitro-N-(6-piperazin-1-ylpyrimidin-4-yl)benzenesulfonamide (CID 165493887) is 4-nitro-N-(6-piperazin-1-ylpyrimidin-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-nitro-N-(6-piperazin-1-ylpyrimidin-4-yl)benzenesulfonamide?
The canonical SMILES for 4-nitro-N-(6-piperazin-1-ylpyrimidin-4-yl)benzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)Nc2cc(N3CCNCC3)ncn2)cc1.
What is the InChIKey of 4-nitro-N-(6-piperazin-1-ylpyrimidin-4-yl)benzenesulfonamide?
The InChIKey is MPJZSNWUCIUMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O4S/c21-20(22)11-1-3-12(4-2-11)25(23,24)18-13-9-14(17-10-16-13)19-7-5-15-6-8-19/h1-4,9-10,15H,5-8H2,(H,16,17,18).
What are the key properties of 4-nitro-N-(6-piperazin-1-ylpyrimidin-4-yl)benzenesulfonamide?
4-nitro-N-(6-piperazin-1-ylpyrimidin-4-yl)benzenesulfonamide has a molecular weight of 364.39 g/mol, XLogP of 0.60, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-(6-piperazin-1-ylpyrimidin-4-yl)benzenesulfonamide is sourced from PubChem (CID 165493887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).