3-chloro-6-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyridine-2-carbonitrile

C16H14ClN5O4S — CID 56584036

IUPAC3-chloro-6-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyridine-2-carbonitrile
SMILESN#Cc1nc(N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)ccc1Cl
InChIInChI=1S/C16H14ClN5O4S/c17-14-4-5-16(19-15(14)11-18)20-6-8-21(9-7-20)27(25,26)13-3-1-2-12(10-13)22(23)24/h1-5,10H,6-9H2
InChIKeyCJFLMYGHHDKPKN-UHFFFAOYSA-N
MW407.84 g/mol
LogP2.03
Rot. Bonds4

About 3-chloro-6-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyridine-2-carbonitrile

3-chloro-6-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyridine-2-carbonitrile (PubChem CID 56584036) has the molecular formula C16H14ClN5O4S and a molecular weight of 407.84 g/mol. Its IUPAC name is 3-chloro-6-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-chloro-6-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyridine-2-carbonitrile
PubChem CID56584036
Molecular FormulaC16H14ClN5O4S
Molecular Weight407.84 g/mol
Exact Mass407.05
IUPAC Name3-chloro-6-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyridine-2-carbonitrile
SMILESN#Cc1nc(N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)ccc1Cl
InChIInChI=1S/C16H14ClN5O4S/c17-14-4-5-16(19-15(14)11-18)20-6-8-21(9-7-20)27(25,26)13-3-1-2-12(10-13)22(23)24/h1-5,10H,6-9H2
InChIKeyCJFLMYGHHDKPKN-UHFFFAOYSA-N
XLogP2.03
TPSA120.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.84
LogP ≤ 52.03
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

3-chloro-6-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]pyridine-2-carbonitrile
CID 56584208
1-(4-nitrophenyl)-4-(3-nitrophenyl)sulfonylpiperazine
CID 19682752
2-methyl-4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-6-pyrrolidin-1-ylpyrimidine
CID 46268032
2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-5-nitrobenzonitrile
CID 9111616
4-[4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-2-yl]morpholine
CID 122344661
1-(2-chloro-4-nitrophenyl)-4-(3,4-dichlorophenyl)sulfonylpiperazine
CID 2931061
1-methyl-4-(3-nitrophenyl)sulfonylpiperazin-1-ium
CID 7324404
3-chloro-6-[4-(3-chlorophenyl)piperazin-1-yl]pyridine-2-carbonitrile
CID 133282877
4-methyl-1-(3-nitrophenyl)sulfonylpiperidine-4-carbonitrile
CID 104626572
2-[4-(benzenesulfonyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 4314377
4-(3,5-dimethylpyrazol-1-yl)-2-methyl-6-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 121072535
4,4-dimethyl-1-(3-nitrophenyl)sulfonylpiperidine
CID 110738697

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyridine-2-carbonitrile?
The IUPAC name of 3-chloro-6-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyridine-2-carbonitrile (CID 56584036) is 3-chloro-6-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-chloro-6-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyridine-2-carbonitrile?
The canonical SMILES for 3-chloro-6-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyridine-2-carbonitrile is N#Cc1nc(N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)ccc1Cl.
What is the InChIKey of 3-chloro-6-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyridine-2-carbonitrile?
The InChIKey is CJFLMYGHHDKPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5O4S/c17-14-4-5-16(19-15(14)11-18)20-6-8-21(9-7-20)27(25,26)13-3-1-2-12(10-13)22(23)24/h1-5,10H,6-9H2.
What are the key properties of 3-chloro-6-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyridine-2-carbonitrile?
3-chloro-6-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyridine-2-carbonitrile has a molecular weight of 407.84 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 56584036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).