1-(4-chlorophenyl)sulfonyl-2-methyl-4-(4-nitrophenyl)piperazine

C17H18ClN3O4S — CID 2861052

IUPAC1-(4-chlorophenyl)sulfonyl-2-methyl-4-(4-nitrophenyl)piperazine
SMILESCC1CN(c2ccc([N+](=O)[O-])cc2)CCN1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H18ClN3O4S/c1-13-12-19(15-4-6-16(7-5-15)21(22)23)10-11-20(13)26(24,25)17-8-2-14(18)3-9-17/h2-9,13H,10-12H2,1H3
InChIKeyVMIJGRRSWDHVNC-UHFFFAOYSA-N
MW395.87 g/mol
LogP3.15
Rot. Bonds4

About 1-(4-chlorophenyl)sulfonyl-2-methyl-4-(4-nitrophenyl)piperazine

1-(4-chlorophenyl)sulfonyl-2-methyl-4-(4-nitrophenyl)piperazine (PubChem CID 2861052) has the molecular formula C17H18ClN3O4S and a molecular weight of 395.87 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-2-methyl-4-(4-nitrophenyl)piperazine.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonyl-2-methyl-4-(4-nitrophenyl)piperazine
PubChem CID2861052
Molecular FormulaC17H18ClN3O4S
Molecular Weight395.87 g/mol
Exact Mass395.07
IUPAC Name1-(4-chlorophenyl)sulfonyl-2-methyl-4-(4-nitrophenyl)piperazine
SMILESCC1CN(c2ccc([N+](=O)[O-])cc2)CCN1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H18ClN3O4S/c1-13-12-19(15-4-6-16(7-5-15)21(22)23)10-11-20(13)26(24,25)17-8-2-14(18)3-9-17/h2-9,13H,10-12H2,1H3
InChIKeyVMIJGRRSWDHVNC-UHFFFAOYSA-N
XLogP3.15
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.87
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfonyl-2-methyl-4-(4-nitrophenyl)piperazine?
The IUPAC name of 1-(4-chlorophenyl)sulfonyl-2-methyl-4-(4-nitrophenyl)piperazine (CID 2861052) is 1-(4-chlorophenyl)sulfonyl-2-methyl-4-(4-nitrophenyl)piperazine.
What is the SMILES notation for 1-(4-chlorophenyl)sulfonyl-2-methyl-4-(4-nitrophenyl)piperazine?
The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-2-methyl-4-(4-nitrophenyl)piperazine is CC1CN(c2ccc([N+](=O)[O-])cc2)CCN1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-2-methyl-4-(4-nitrophenyl)piperazine?
The InChIKey is VMIJGRRSWDHVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O4S/c1-13-12-19(15-4-6-16(7-5-15)21(22)23)10-11-20(13)26(24,25)17-8-2-14(18)3-9-17/h2-9,13H,10-12H2,1H3.
What are the key properties of 1-(4-chlorophenyl)sulfonyl-2-methyl-4-(4-nitrophenyl)piperazine?
1-(4-chlorophenyl)sulfonyl-2-methyl-4-(4-nitrophenyl)piperazine has a molecular weight of 395.87 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfonyl-2-methyl-4-(4-nitrophenyl)piperazine is sourced from PubChem (CID 2861052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).