2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine

C14H15N5O4S — CID 2063878

IUPAC2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C14H15N5O4S/c20-19(21)12-4-1-2-5-13(12)24(22,23)18-10-8-17(9-11-18)14-15-6-3-7-16-14/h1-7H,8-11H2
InChIKeyXETXFMSHLNWMDR-UHFFFAOYSA-N
MW349.37 g/mol
LogP0.90
Rot. Bonds4

About 2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine

2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine (PubChem CID 2063878) has the molecular formula C14H15N5O4S and a molecular weight of 349.37 g/mol. Its IUPAC name is 2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
PubChem CID2063878
Molecular FormulaC14H15N5O4S
Molecular Weight349.37 g/mol
Exact Mass349.08
IUPAC Name2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C14H15N5O4S/c20-19(21)12-4-1-2-5-13(12)24(22,23)18-10-8-17(9-11-18)14-15-6-3-7-16-14/h1-7H,8-11H2
InChIKeyXETXFMSHLNWMDR-UHFFFAOYSA-N
XLogP0.90
TPSA109.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 50.90
H-Bond Donors ≤ 50
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

1-(2-nitrophenyl)sulfonyl-4-pyridin-2-ylpiperazine
CID 701155
2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]sulfonylbenzonitrile
CID 9195567
1-(4-chlorophenyl)sulfonyl-4-(2-nitrophenyl)sulfonylpiperazine
CID 1342939
4-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine
CID 35885094
4-(2-nitrophenyl)sulfonylmorpholine
CID 796972
(2-chloro-3-pyridinyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 9496520
2-chloro-6-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]pyrazine
CID 60567658
4-methylsulfonyl-1-(2-nitrophenyl)sulfonylpiperidine
CID 90585229
3,6,9,12-tetrakis[(2-nitrophenyl)sulfonyl]-3,6,9,12-tetrazatricyclo[12.6.2.015,20]docosa-1(21),14(22),15,17,19-pentaene
CID 101172308
1-(2,4-difluorophenyl)sulfonyl-4-(3-nitro-2-pyridinyl)piperazine
CID 8567614
2-tert-butyl-5-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-1,3,4-thiadiazole
CID 133381874
1-(2-nitrophenyl)sulfonyl-1,5-diazocane
CID 121014557

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine?
The IUPAC name of 2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine (CID 2063878) is 2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine?
The canonical SMILES for 2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine is O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine?
The InChIKey is XETXFMSHLNWMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O4S/c20-19(21)12-4-1-2-5-13(12)24(22,23)18-10-8-17(9-11-18)14-15-6-3-7-16-14/h1-7H,8-11H2.
What are the key properties of 2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine?
2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine has a molecular weight of 349.37 g/mol, XLogP of 0.90, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine is sourced from PubChem (CID 2063878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).