4-methoxy-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine

C15H17N5O5S — CID 26436307

IUPAC4-methoxy-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
SMILESCOc1ccnc(N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)n1
InChIInChI=1S/C15H17N5O5S/c1-25-14-5-6-16-15(17-14)18-7-9-19(10-8-18)26(23,24)13-4-2-3-12(11-13)20(21)22/h2-6,11H,7-10H2,1H3
InChIKeyAYBLPLJYCUFYKK-UHFFFAOYSA-N
MW379.40 g/mol
LogP0.90
Rot. Bonds5

About 4-methoxy-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine

4-methoxy-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine (PubChem CID 26436307) has the molecular formula C15H17N5O5S and a molecular weight of 379.40 g/mol. Its IUPAC name is 4-methoxy-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name4-methoxy-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
PubChem CID26436307
Molecular FormulaC15H17N5O5S
Molecular Weight379.40 g/mol
Exact Mass379.10
IUPAC Name4-methoxy-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
SMILESCOc1ccnc(N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)n1
InChIInChI=1S/C15H17N5O5S/c1-25-14-5-6-16-15(17-14)18-7-9-19(10-8-18)26(23,24)13-4-2-3-12(11-13)20(21)22/h2-6,11H,7-10H2,1H3
InChIKeyAYBLPLJYCUFYKK-UHFFFAOYSA-N
XLogP0.90
TPSA118.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 50.90
H-Bond Donors ≤ 50
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-methoxy-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine
CID 17413776
4-[4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine
CID 122344661
6,7-dimethoxy-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]quinazolin-4-amine;hydrochloride
CID 11375674
1-(3,4-dimethoxyphenyl)sulfonyl-4-(3-nitrophenyl)sulfonylpiperazine
CID 19684836
1-methyl-4-(3-nitrophenyl)sulfonylpiperazin-1-ium
CID 7324404
N,N,6-trimethyl-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-4-amine
CID 121032150
1-(4-nitrophenyl)-4-(3-nitrophenyl)sulfonylpiperazine
CID 19682752
2-methyl-4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-6-pyrrolidin-1-ylpyrimidine
CID 46268032
4,4-dimethyl-1-(3-nitrophenyl)sulfonylpiperidine
CID 110738697
4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]sulfonylmorpholine
CID 5301615
4-(4,5-dimethylimidazol-1-yl)-6-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 122345643
1-[(4-methoxyphenyl)methyl]-4-(3-nitrophenyl)sulfonyl-1,4-diazepane
CID 112807814

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine?
The IUPAC name of 4-methoxy-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine (CID 26436307) is 4-methoxy-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine.
What is the SMILES notation for 4-methoxy-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine?
The canonical SMILES for 4-methoxy-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine is COc1ccnc(N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)n1.
What is the InChIKey of 4-methoxy-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine?
The InChIKey is AYBLPLJYCUFYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O5S/c1-25-14-5-6-16-15(17-14)18-7-9-19(10-8-18)26(23,24)13-4-2-3-12(11-13)20(21)22/h2-6,11H,7-10H2,1H3.
What are the key properties of 4-methoxy-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine?
4-methoxy-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine has a molecular weight of 379.40 g/mol, XLogP of 0.90, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine is sourced from PubChem (CID 26436307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).