[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-(2-nitrophenyl)methanone

C17H15Cl2N3O5S — CID 27757654

IUPAC[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-(2-nitrophenyl)methanone
SMILESO=C(c1ccccc1[N+](=O)[O-])N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C17H15Cl2N3O5S/c18-13-5-3-6-14(19)16(13)28(26,27)21-10-8-20(9-11-21)17(23)12-4-1-2-7-15(12)22(24)25/h1-7H,8-11H2
InChIKeyPRGHTUMEVQGSFZ-UHFFFAOYSA-N
MW444.30 g/mol
LogP3.05
Rot. Bonds4

About [4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-(2-nitrophenyl)methanone

[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-(2-nitrophenyl)methanone (PubChem CID 27757654) has the molecular formula C17H15Cl2N3O5S and a molecular weight of 444.30 g/mol. Its IUPAC name is [4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-(2-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-(2-nitrophenyl)methanone
PubChem CID27757654
Molecular FormulaC17H15Cl2N3O5S
Molecular Weight444.30 g/mol
Exact Mass443.01
IUPAC Name[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-(2-nitrophenyl)methanone
SMILESO=C(c1ccccc1[N+](=O)[O-])N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C17H15Cl2N3O5S/c18-13-5-3-6-14(19)16(13)28(26,27)21-10-8-20(9-11-21)17(23)12-4-1-2-7-15(12)22(24)25/h1-7H,8-11H2
InChIKeyPRGHTUMEVQGSFZ-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

(5-chloro-2-fluorophenyl)-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]methanone
CID 27757766
(2-chloro-3-pyridinyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 9496520
1-(2-chloro-6-nitrophenyl)sulfonylazepane
CID 47952505
(2-chloro-4,5-difluorophenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 42993433
(4-chloro-2-nitrophenyl)-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methanone
CID 27562395
[4-(3-chlorophenyl)piperazin-1-yl]-(2-nitrophenyl)methanone
CID 739922
(2-nitrophenyl)-piperazin-1-ylmethanone;piperazine
CID 174837455
(4-chlorophenyl)-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]methanone
CID 26181355
[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 167971537
1-(2-nitrobenzoyl)piperidin-4-one
CID 24694101
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 7809130
[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-(2-nitrophenyl)methanone
CID 33324353

Frequently Asked Questions

What is the IUPAC name of [4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-(2-nitrophenyl)methanone?
The IUPAC name of [4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-(2-nitrophenyl)methanone (CID 27757654) is [4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-(2-nitrophenyl)methanone.
What is the SMILES notation for [4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-(2-nitrophenyl)methanone?
The canonical SMILES for [4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-(2-nitrophenyl)methanone is O=C(c1ccccc1[N+](=O)[O-])N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1.
What is the InChIKey of [4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-(2-nitrophenyl)methanone?
The InChIKey is PRGHTUMEVQGSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N3O5S/c18-13-5-3-6-14(19)16(13)28(26,27)21-10-8-20(9-11-21)17(23)12-4-1-2-7-15(12)22(24)25/h1-7H,8-11H2.
What are the key properties of [4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-(2-nitrophenyl)methanone?
[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-(2-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-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-(2-nitrophenyl)methanone is sourced from PubChem (CID 27757654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).