[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-nitrophenyl)methanone

C17H15Cl2N3O5S — CID 26204373

IUPAC[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-nitrophenyl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C17H15Cl2N3O5S/c18-13-4-5-15(19)16(11-13)28(26,27)21-8-6-20(7-9-21)17(23)12-2-1-3-14(10-12)22(24)25/h1-5,10-11H,6-9H2
InChIKeyLAWHLFWDNKCJHN-UHFFFAOYSA-N
MW444.30 g/mol
LogP3.05
Rot. Bonds4

About [4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-nitrophenyl)methanone

[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-nitrophenyl)methanone (PubChem CID 26204373) has the molecular formula C17H15Cl2N3O5S and a molecular weight of 444.30 g/mol. Its IUPAC name is [4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-nitrophenyl)methanone
PubChem CID26204373
Molecular FormulaC17H15Cl2N3O5S
Molecular Weight444.30 g/mol
Exact Mass443.01
IUPAC Name[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-nitrophenyl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C17H15Cl2N3O5S/c18-13-4-5-15(19)16(11-13)28(26,27)21-8-6-20(7-9-21)17(23)12-2-1-3-14(10-12)22(24)25/h1-5,10-11H,6-9H2
InChIKeyLAWHLFWDNKCJHN-UHFFFAOYSA-N
XLogP3.05
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.30
LogP ≤ 53.05
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-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-(3-nitrophenyl)methanone
CID 4828680
2-[4-(3-nitrobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 7942101
[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-methoxyphenyl)methanone
CID 26870111
(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)-(3-nitrophenyl)methanone
CID 138105925
[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(3-nitrophenyl)methanone
CID 16797272
(4-ethylsulfonylpiperazin-1-yl)-(3-nitrophenyl)methanone;oxalic acid
CID 126477351
(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3986577
(3,5-dinitrophenyl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 26293291
(3-nitrophenyl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 719645
[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 16615041
1-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(2-nitrophenyl)ethanone
CID 26870152
methyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate
CID 59548944

Frequently Asked Questions

What is the IUPAC name of [4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-nitrophenyl)methanone?
The IUPAC name of [4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-nitrophenyl)methanone (CID 26204373) is [4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-nitrophenyl)methanone.
What is the SMILES notation for [4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-nitrophenyl)methanone?
The canonical SMILES for [4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-nitrophenyl)methanone is O=C(c1cccc([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1.
What is the InChIKey of [4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-nitrophenyl)methanone?
The InChIKey is LAWHLFWDNKCJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N3O5S/c18-13-4-5-15(19)16(11-13)28(26,27)21-8-6-20(7-9-21)17(23)12-2-1-3-14(10-12)22(24)25/h1-5,10-11H,6-9H2.
What are the key properties of [4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-nitrophenyl)methanone?
[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-nitrophenyl)methanone has a molecular weight of 444.30 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 26204373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).