1-[(3-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine

C17H18ClN3O4S — CID 1343020

IUPAC1-[(3-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(Cc3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C17H18ClN3O4S/c18-15-3-1-2-14(12-15)13-19-8-10-20(11-9-19)26(24,25)17-6-4-16(5-7-17)21(22)23/h1-7,12H,8-11,13H2
InChIKeyWIYBMMXLBGGXJL-UHFFFAOYSA-N
MW395.87 g/mol
LogP2.75
Rot. Bonds5

About 1-[(3-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine

1-[(3-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine (PubChem CID 1343020) has the molecular formula C17H18ClN3O4S and a molecular weight of 395.87 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine
PubChem CID1343020
Molecular FormulaC17H18ClN3O4S
Molecular Weight395.87 g/mol
Exact Mass395.07
IUPAC Name1-[(3-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(Cc3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C17H18ClN3O4S/c18-15-3-1-2-14(12-15)13-19-8-10-20(11-9-19)26(24,25)17-6-4-16(5-7-17)21(22)23/h1-7,12H,8-11,13H2
InChIKeyWIYBMMXLBGGXJL-UHFFFAOYSA-N
XLogP2.75
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.87
LogP ≤ 52.75
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-(benzenesulfonyl)-4-[(3-chlorophenyl)methyl]piperazine
CID 1364863
1-[(3-chlorophenyl)methyl]-4-(4-ethylphenyl)sulfonylpiperazine
CID 17378936
1-(4-methylphenyl)sulfonyl-4-[(3-nitrophenyl)methyl]piperazine
CID 1364878
1-[(3-chlorophenyl)methyl]-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 4849534
1-[(3-chlorophenyl)methyl]-4-(4-ethoxyphenyl)sulfonylpiperazine
CID 8746856
1-[(4-tert-butylphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 17349688
1-[(3-chlorophenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazine;oxalic acid
CID 17366067
1-[(3-chlorophenyl)methyl]-4-(2-chlorophenyl)sulfonylpiperazine
CID 9391386
N,N-bis(2-bromoethyl)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-6-methyl-4-nitroaniline
CID 156676503
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 8642765
1-[(2-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine;oxalic acid
CID 90483801
2-[4-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]benzonitrile
CID 16618086

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine (CID 1343020) is 1-[(3-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine is O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(Cc3cccc(Cl)c3)CC2)cc1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine?
The InChIKey is WIYBMMXLBGGXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O4S/c18-15-3-1-2-14(12-15)13-19-8-10-20(11-9-19)26(24,25)17-6-4-16(5-7-17)21(22)23/h1-7,12H,8-11,13H2.
What are the key properties of 1-[(3-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine?
1-[(3-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine has a molecular weight of 395.87 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine is sourced from PubChem (CID 1343020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).