[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone

C18H18ClN3O5S2 — CID 2671108

IUPAC[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
SMILESCSc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H18ClN3O5S2/c1-28-17-7-2-13(12-16(17)22(24)25)18(23)20-8-10-21(11-9-20)29(26,27)15-5-3-14(19)4-6-15/h2-7,12H,8-11H2,1H3
InChIKeyCIDLXRFNGCSYSG-UHFFFAOYSA-N
MW455.95 g/mol
LogP3.12
Rot. Bonds5

About [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone

[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone (PubChem CID 2671108) has the molecular formula C18H18ClN3O5S2 and a molecular weight of 455.95 g/mol. Its IUPAC name is [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
PubChem CID2671108
Molecular FormulaC18H18ClN3O5S2
Molecular Weight455.95 g/mol
Exact Mass455.04
IUPAC Name[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
SMILESCSc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H18ClN3O5S2/c1-28-17-7-2-13(12-16(17)22(24)25)18(23)20-8-10-21(11-9-20)29(26,27)15-5-3-14(19)4-6-15/h2-7,12H,8-11H2,1H3
InChIKeyCIDLXRFNGCSYSG-UHFFFAOYSA-N
XLogP3.12
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.95
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methylsulfanyl-3-nitrophenyl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone
CID 4808762
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone
CID 55771389
(4-chloro-3-nitrophenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 4820494
[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(4-chloro-3-nitrophenyl)methanone
CID 4813322
(4-chloro-3-nitrophenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 26203926
[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-[4-(dimethylamino)-3-nitrophenyl]methanone
CID 36723759
(4-amino-3-nitrophenyl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 38665066
[4-(2-methylpropyl)piperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 112765444
(3-methyl-4-nitrophenyl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26867766
[4-(benzenesulfonyl)piperazin-1-yl]-[4-(methylamino)-3-nitrophenyl]methanone
CID 9161199
[4-(methylaminomethyl)piperidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 119545564
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 9368898

Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone?
The IUPAC name of [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone (CID 2671108) is [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone.
What is the SMILES notation for [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone?
The canonical SMILES for [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone is CSc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone?
The InChIKey is CIDLXRFNGCSYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O5S2/c1-28-17-7-2-13(12-16(17)22(24)25)18(23)20-8-10-21(11-9-20)29(26,27)15-5-3-14(19)4-6-15/h2-7,12H,8-11H2,1H3.
What are the key properties of [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone?
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone has a molecular weight of 455.95 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone is sourced from PubChem (CID 2671108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).