1-(3-chlorophenyl)sulfonyl-4-(3-nitropyridin-1-ium-2-yl)piperazine

C15H16ClN4O4S+ — CID 9111621

IUPAC1-(3-chlorophenyl)sulfonyl-4-(3-nitropyridin-1-ium-2-yl)piperazine
SMILESO=[N+]([O-])c1ccc[nH+]c1N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C15H15ClN4O4S/c16-12-3-1-4-13(11-12)25(23,24)19-9-7-18(8-10-19)15-14(20(21)22)5-2-6-17-15/h1-6,11H,7-10H2/p+1
InChIKeyNPGWYHHFVBOAME-UHFFFAOYSA-O
MW383.84 g/mol
LogP1.57
Rot. Bonds4

About 1-(3-chlorophenyl)sulfonyl-4-(3-nitropyridin-1-ium-2-yl)piperazine

1-(3-chlorophenyl)sulfonyl-4-(3-nitropyridin-1-ium-2-yl)piperazine (PubChem CID 9111621) has the molecular formula C15H16ClN4O4S+ and a molecular weight of 383.84 g/mol. Its IUPAC name is 1-(3-chlorophenyl)sulfonyl-4-(3-nitropyridin-1-ium-2-yl)piperazine.

Molecular Properties

Compound Name1-(3-chlorophenyl)sulfonyl-4-(3-nitropyridin-1-ium-2-yl)piperazine
PubChem CID9111621
Molecular FormulaC15H16ClN4O4S+
Molecular Weight383.84 g/mol
Exact Mass383.06
IUPAC Name1-(3-chlorophenyl)sulfonyl-4-(3-nitropyridin-1-ium-2-yl)piperazine
SMILESO=[N+]([O-])c1ccc[nH+]c1N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C15H15ClN4O4S/c16-12-3-1-4-13(11-12)25(23,24)19-9-7-18(8-10-19)15-14(20(21)22)5-2-6-17-15/h1-6,11H,7-10H2/p+1
InChIKeyNPGWYHHFVBOAME-UHFFFAOYSA-O
XLogP1.57
TPSA97.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-chloro-2-nitrophenyl)-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methanone
CID 27562395
2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-5-nitrobenzonitrile
CID 9111616
1-(2-chloro-6-nitrophenyl)-4-(3,4-dichlorophenyl)sulfonylpiperazine
CID 3740167
1-(3-chlorophenyl)sulfonyl-4-phenylpiperazine
CID 2481211
1-(4-chloro-2-nitrophenyl)-4-(4-chlorophenyl)sulfonylpiperazine
CID 2885451
2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide
CID 27185929
N-(4-chloro-3-nitrophenyl)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 27185867
1-(4-chlorophenyl)sulfonyl-4-(2-nitrophenyl)sulfonylpiperazine
CID 1342939
1-(3-chlorophenyl)sulfonyl-4-(2,4,6-trimethylphenyl)piperazine
CID 19132655
2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 46560149
1-methyl-4-(3-nitropyridin-1-ium-2-yl)-1,4-diazepan-1-ium
CID 9311475
1-(3-chlorophenyl)sulfonyl-4-(4-propan-2-ylphenyl)piperazine
CID 113076262

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)sulfonyl-4-(3-nitropyridin-1-ium-2-yl)piperazine?
The IUPAC name of 1-(3-chlorophenyl)sulfonyl-4-(3-nitropyridin-1-ium-2-yl)piperazine (CID 9111621) is 1-(3-chlorophenyl)sulfonyl-4-(3-nitropyridin-1-ium-2-yl)piperazine.
What is the SMILES notation for 1-(3-chlorophenyl)sulfonyl-4-(3-nitropyridin-1-ium-2-yl)piperazine?
The canonical SMILES for 1-(3-chlorophenyl)sulfonyl-4-(3-nitropyridin-1-ium-2-yl)piperazine is O=[N+]([O-])c1ccc[nH+]c1N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-(3-chlorophenyl)sulfonyl-4-(3-nitropyridin-1-ium-2-yl)piperazine?
The InChIKey is NPGWYHHFVBOAME-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H15ClN4O4S/c16-12-3-1-4-13(11-12)25(23,24)19-9-7-18(8-10-19)15-14(20(21)22)5-2-6-17-15/h1-6,11H,7-10H2/p+1.
What are the key properties of 1-(3-chlorophenyl)sulfonyl-4-(3-nitropyridin-1-ium-2-yl)piperazine?
1-(3-chlorophenyl)sulfonyl-4-(3-nitropyridin-1-ium-2-yl)piperazine has a molecular weight of 383.84 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)sulfonyl-4-(3-nitropyridin-1-ium-2-yl)piperazine is sourced from PubChem (CID 9111621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).