2-methyl-4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-6-pyrrolidin-1-ylpyrimidine

C19H24N6O4S — CID 46268032

IUPAC2-methyl-4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-6-pyrrolidin-1-ylpyrimidine
SMILESCc1nc(N2CCCC2)cc(N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)n1
InChIInChI=1S/C19H24N6O4S/c1-15-20-18(22-7-2-3-8-22)14-19(21-15)23-9-11-24(12-10-23)30(28,29)17-6-4-5-16(13-17)25(26)27/h4-6,13-14H,2-3,7-12H2,1H3
InChIKeyZFRSGDWCGWONDZ-UHFFFAOYSA-N
MW432.51 g/mol
LogP1.80
Rot. Bonds5

About 2-methyl-4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-6-pyrrolidin-1-ylpyrimidine

2-methyl-4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-6-pyrrolidin-1-ylpyrimidine (PubChem CID 46268032) has the molecular formula C19H24N6O4S and a molecular weight of 432.51 g/mol. Its IUPAC name is 2-methyl-4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-6-pyrrolidin-1-ylpyrimidine.

Molecular Properties

Compound Name2-methyl-4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-6-pyrrolidin-1-ylpyrimidine
PubChem CID46268032
Molecular FormulaC19H24N6O4S
Molecular Weight432.51 g/mol
Exact Mass432.16
IUPAC Name2-methyl-4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-6-pyrrolidin-1-ylpyrimidine
SMILESCc1nc(N2CCCC2)cc(N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)n1
InChIInChI=1S/C19H24N6O4S/c1-15-20-18(22-7-2-3-8-22)14-19(21-15)23-9-11-24(12-10-23)30(28,29)17-6-4-5-16(13-17)25(26)27/h4-6,13-14H,2-3,7-12H2,1H3
InChIKeyZFRSGDWCGWONDZ-UHFFFAOYSA-N
XLogP1.80
TPSA112.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 51.80
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-(3,5-dimethylpyrazol-1-yl)-2-methyl-6-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 121072535
2-methyl-4-(4-methylpiperazin-1-yl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 46268139
4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine
CID 20896378
4-[2-methyl-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-4-yl]morpholine
CID 46268045
4-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine
CID 122340632
4-(4,5-dimethylimidazol-1-yl)-6-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 122345643
1-(4-nitrophenyl)-4-(3-nitrophenyl)sulfonylpiperazine
CID 19682752
3-chloro-6-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyridine-2-carbonitrile
CID 56584036
N,N,6-trimethyl-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-4-amine
CID 121032150
1-methyl-4-(3-nitrophenyl)sulfonylpiperazin-1-ium
CID 7324404
4-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrrolidin-1-ylpyrimidine
CID 56699214
4,4-dimethyl-1-(3-nitrophenyl)sulfonylpiperidine
CID 110738697

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-6-pyrrolidin-1-ylpyrimidine?
The IUPAC name of 2-methyl-4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-6-pyrrolidin-1-ylpyrimidine (CID 46268032) is 2-methyl-4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-6-pyrrolidin-1-ylpyrimidine.
What is the SMILES notation for 2-methyl-4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-6-pyrrolidin-1-ylpyrimidine?
The canonical SMILES for 2-methyl-4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-6-pyrrolidin-1-ylpyrimidine is Cc1nc(N2CCCC2)cc(N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)n1.
What is the InChIKey of 2-methyl-4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-6-pyrrolidin-1-ylpyrimidine?
The InChIKey is ZFRSGDWCGWONDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O4S/c1-15-20-18(22-7-2-3-8-22)14-19(21-15)23-9-11-24(12-10-23)30(28,29)17-6-4-5-16(13-17)25(26)27/h4-6,13-14H,2-3,7-12H2,1H3.
What are the key properties of 2-methyl-4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-6-pyrrolidin-1-ylpyrimidine?
2-methyl-4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-6-pyrrolidin-1-ylpyrimidine has a molecular weight of 432.51 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-6-pyrrolidin-1-ylpyrimidine is sourced from PubChem (CID 46268032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).