[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-[4-(dimethylamino)-3-nitrophenyl]methanone

C19H20Cl2N4O5S — CID 36723759

IUPAC[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-[4-(dimethylamino)-3-nitrophenyl]methanone
SMILESCN(C)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H20Cl2N4O5S/c1-22(2)17-6-3-13(11-18(17)25(27)28)19(26)23-7-9-24(10-8-23)31(29,30)14-4-5-15(20)16(21)12-14/h3-6,11-12H,7-10H2,1-2H3
InChIKeyJXBQVNLKCISSRB-UHFFFAOYSA-N
MW487.37 g/mol
LogP3.11
Rot. Bonds5

About [4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-[4-(dimethylamino)-3-nitrophenyl]methanone

[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-[4-(dimethylamino)-3-nitrophenyl]methanone (PubChem CID 36723759) has the molecular formula C19H20Cl2N4O5S and a molecular weight of 487.37 g/mol. Its IUPAC name is [4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-[4-(dimethylamino)-3-nitrophenyl]methanone.

Molecular Properties

Compound Name[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-[4-(dimethylamino)-3-nitrophenyl]methanone
PubChem CID36723759
Molecular FormulaC19H20Cl2N4O5S
Molecular Weight487.37 g/mol
Exact Mass486.05
IUPAC Name[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-[4-(dimethylamino)-3-nitrophenyl]methanone
SMILESCN(C)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H20Cl2N4O5S/c1-22(2)17-6-3-13(11-18(17)25(27)28)19(26)23-7-9-24(10-8-23)31(29,30)14-4-5-15(20)16(21)12-14/h3-6,11-12H,7-10H2,1-2H3
InChIKeyJXBQVNLKCISSRB-UHFFFAOYSA-N
XLogP3.11
TPSA104.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.37
LogP ≤ 53.11
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-(dimethylamino)-3-nitrophenyl]-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 26869217
[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(4-chloro-3-nitrophenyl)methanone
CID 4813322
(4-chloro-3-nitrophenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 4820494
(4-chloro-3-nitrophenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 26203926
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 2671108
N,N-dimethyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 9280563
[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-phenylmethanone
CID 23853559
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone
CID 55771389
[4-(dimethylamino)-3-nitrophenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 9081443
(3-methyl-4-nitrophenyl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26867766
[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-methoxyphenyl)methanone
CID 26869413
(4-amino-3-nitrophenyl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 38665066

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-[4-(dimethylamino)-3-nitrophenyl]methanone?
The IUPAC name of [4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-[4-(dimethylamino)-3-nitrophenyl]methanone (CID 36723759) is [4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-[4-(dimethylamino)-3-nitrophenyl]methanone.
What is the SMILES notation for [4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-[4-(dimethylamino)-3-nitrophenyl]methanone?
The canonical SMILES for [4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-[4-(dimethylamino)-3-nitrophenyl]methanone is CN(C)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of [4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-[4-(dimethylamino)-3-nitrophenyl]methanone?
The InChIKey is JXBQVNLKCISSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N4O5S/c1-22(2)17-6-3-13(11-18(17)25(27)28)19(26)23-7-9-24(10-8-23)31(29,30)14-4-5-15(20)16(21)12-14/h3-6,11-12H,7-10H2,1-2H3.
What are the key properties of [4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-[4-(dimethylamino)-3-nitrophenyl]methanone?
[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-[4-(dimethylamino)-3-nitrophenyl]methanone has a molecular weight of 487.37 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-[4-(dimethylamino)-3-nitrophenyl]methanone is sourced from PubChem (CID 36723759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).