1-(4-fluoro-3-methylphenyl)sulfonyl-4-(4-nitrophenyl)piperazine

C17H18FN3O4S — CID 112501974

IUPAC1-(4-fluoro-3-methylphenyl)sulfonyl-4-(4-nitrophenyl)piperazine
SMILESCc1cc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)ccc1F
InChIInChI=1S/C17H18FN3O4S/c1-13-12-16(6-7-17(13)18)26(24,25)20-10-8-19(9-11-20)14-2-4-15(5-3-14)21(22)23/h2-7,12H,8-11H2,1H3
InChIKeyYFGMTPYGRKFDQE-UHFFFAOYSA-N
MW379.41 g/mol
LogP2.55
Rot. Bonds4

About 1-(4-fluoro-3-methylphenyl)sulfonyl-4-(4-nitrophenyl)piperazine

1-(4-fluoro-3-methylphenyl)sulfonyl-4-(4-nitrophenyl)piperazine (PubChem CID 112501974) has the molecular formula C17H18FN3O4S and a molecular weight of 379.41 g/mol. Its IUPAC name is 1-(4-fluoro-3-methylphenyl)sulfonyl-4-(4-nitrophenyl)piperazine.

Molecular Properties

Compound Name1-(4-fluoro-3-methylphenyl)sulfonyl-4-(4-nitrophenyl)piperazine
PubChem CID112501974
Molecular FormulaC17H18FN3O4S
Molecular Weight379.41 g/mol
Exact Mass379.10
IUPAC Name1-(4-fluoro-3-methylphenyl)sulfonyl-4-(4-nitrophenyl)piperazine
SMILESCc1cc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)ccc1F
InChIInChI=1S/C17H18FN3O4S/c1-13-12-16(6-7-17(13)18)26(24,25)20-10-8-19(9-11-20)14-2-4-15(5-3-14)21(22)23/h2-7,12H,8-11H2,1H3
InChIKeyYFGMTPYGRKFDQE-UHFFFAOYSA-N
XLogP2.55
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 52.55
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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Related Compounds

1-(4-chlorophenyl)-4-(4-fluoro-3-methylphenyl)sulfonylpiperazine
CID 113076680
1-(4-methylphenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 154576516
1-(4-fluorophenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 1068502
1-(4-nitrophenyl)-4-(3-nitrophenyl)sulfonylpiperazine
CID 19682752
1-(4-tert-butylphenyl)sulfonyl-4-(4-nitrophenyl)piperazine
CID 15997991
1-(4-fluoro-3-methylphenyl)sulfonyl-4-methylpiperazine
CID 43845541
1-(4-fluoro-3-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 100695438
1-[4-(2-methylpropyl)phenyl]sulfonyl-4-(4-nitrophenyl)piperazine
CID 2942834
1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 86670361
1-(4-butan-2-ylphenyl)sulfonyl-4-(4-nitrophenyl)piperazine
CID 19682745
1-(5-chloro-2-methoxyphenyl)sulfonyl-4-(4-nitrophenyl)piperazine
CID 6737155
1-(3,4-dimethylphenyl)sulfonyl-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 46556421

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-3-methylphenyl)sulfonyl-4-(4-nitrophenyl)piperazine?
The IUPAC name of 1-(4-fluoro-3-methylphenyl)sulfonyl-4-(4-nitrophenyl)piperazine (CID 112501974) is 1-(4-fluoro-3-methylphenyl)sulfonyl-4-(4-nitrophenyl)piperazine.
What is the SMILES notation for 1-(4-fluoro-3-methylphenyl)sulfonyl-4-(4-nitrophenyl)piperazine?
The canonical SMILES for 1-(4-fluoro-3-methylphenyl)sulfonyl-4-(4-nitrophenyl)piperazine is Cc1cc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)ccc1F.
What is the InChIKey of 1-(4-fluoro-3-methylphenyl)sulfonyl-4-(4-nitrophenyl)piperazine?
The InChIKey is YFGMTPYGRKFDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O4S/c1-13-12-16(6-7-17(13)18)26(24,25)20-10-8-19(9-11-20)14-2-4-15(5-3-14)21(22)23/h2-7,12H,8-11H2,1H3.
What are the key properties of 1-(4-fluoro-3-methylphenyl)sulfonyl-4-(4-nitrophenyl)piperazine?
1-(4-fluoro-3-methylphenyl)sulfonyl-4-(4-nitrophenyl)piperazine has a molecular weight of 379.41 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3-methylphenyl)sulfonyl-4-(4-nitrophenyl)piperazine is sourced from PubChem (CID 112501974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).