1-[(2-chloro-6-fluorophenyl)methyl]-4-(4-chloro-2-nitrophenyl)sulfonylpiperazine

C17H16Cl2FN3O4S — CID 55565525

IUPAC1-[(2-chloro-6-fluorophenyl)methyl]-4-(4-chloro-2-nitrophenyl)sulfonylpiperazine
SMILESO=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)N1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C17H16Cl2FN3O4S/c18-12-4-5-17(16(10-12)23(24)25)28(26,27)22-8-6-21(7-9-22)11-13-14(19)2-1-3-15(13)20/h1-5,10H,6-9,11H2
InChIKeyDOMWRSXTYTWTLK-UHFFFAOYSA-N
MW448.30 g/mol
LogP3.55
Rot. Bonds5

About 1-[(2-chloro-6-fluorophenyl)methyl]-4-(4-chloro-2-nitrophenyl)sulfonylpiperazine

1-[(2-chloro-6-fluorophenyl)methyl]-4-(4-chloro-2-nitrophenyl)sulfonylpiperazine (PubChem CID 55565525) has the molecular formula C17H16Cl2FN3O4S and a molecular weight of 448.30 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methyl]-4-(4-chloro-2-nitrophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methyl]-4-(4-chloro-2-nitrophenyl)sulfonylpiperazine
PubChem CID55565525
Molecular FormulaC17H16Cl2FN3O4S
Molecular Weight448.30 g/mol
Exact Mass447.02
IUPAC Name1-[(2-chloro-6-fluorophenyl)methyl]-4-(4-chloro-2-nitrophenyl)sulfonylpiperazine
SMILESO=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)N1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C17H16Cl2FN3O4S/c18-12-4-5-17(16(10-12)23(24)25)28(26,27)22-8-6-21(7-9-22)11-13-14(19)2-1-3-15(13)20/h1-5,10H,6-9,11H2
InChIKeyDOMWRSXTYTWTLK-UHFFFAOYSA-N
XLogP3.55
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.30
LogP ≤ 53.55
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

1-[(2-chloro-6-fluorophenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine
CID 8746594
1-(4-chloro-2-nitrophenyl)sulfonylpiperidine
CID 47157093
1-[(2-chloro-6-fluorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine
CID 8747347
5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]sulfonylisoindole-1,3-dione
CID 56587283
4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 51178795
1-benzyl-4-(4-methyl-2-nitrophenyl)sulfonylpiperazine
CID 162385737
1-(4-chloro-2-nitrophenyl)sulfonyl-4-methylpiperidine
CID 47157198
1-[(2-chloro-6-fluorophenyl)methyl]-4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazine
CID 19614577
1-[(2-chloro-6-fluorophenyl)methyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazine
CID 8748784
dimethyl 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]sulfonylbenzene-1,4-dicarboxylate
CID 55361758
1-(2,5-dichlorophenyl)sulfonyl-4-[(2,3-difluorophenyl)methyl]piperazine
CID 19582940
1-(4-chloro-2-nitrophenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride
CID 119980088

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-4-(4-chloro-2-nitrophenyl)sulfonylpiperazine?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-4-(4-chloro-2-nitrophenyl)sulfonylpiperazine (CID 55565525) is 1-[(2-chloro-6-fluorophenyl)methyl]-4-(4-chloro-2-nitrophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methyl]-4-(4-chloro-2-nitrophenyl)sulfonylpiperazine?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methyl]-4-(4-chloro-2-nitrophenyl)sulfonylpiperazine is O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)N1CCN(Cc2c(F)cccc2Cl)CC1.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methyl]-4-(4-chloro-2-nitrophenyl)sulfonylpiperazine?
The InChIKey is DOMWRSXTYTWTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2FN3O4S/c18-12-4-5-17(16(10-12)23(24)25)28(26,27)22-8-6-21(7-9-22)11-13-14(19)2-1-3-15(13)20/h1-5,10H,6-9,11H2.
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methyl]-4-(4-chloro-2-nitrophenyl)sulfonylpiperazine?
1-[(2-chloro-6-fluorophenyl)methyl]-4-(4-chloro-2-nitrophenyl)sulfonylpiperazine has a molecular weight of 448.30 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-fluorophenyl)methyl]-4-(4-chloro-2-nitrophenyl)sulfonylpiperazine is sourced from PubChem (CID 55565525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).