1-(3-fluorophenyl)sulfonyl-4-(2-methyl-3-nitrophenyl)sulfonylpiperazine

C17H18FN3O6S2 — CID 35302084

IUPAC1-(3-fluorophenyl)sulfonyl-4-(2-methyl-3-nitrophenyl)sulfonylpiperazine
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C17H18FN3O6S2/c1-13-16(21(22)23)6-3-7-17(13)29(26,27)20-10-8-19(9-11-20)28(24,25)15-5-2-4-14(18)12-15/h2-7,12H,8-11H2,1H3
InChIKeyRSAHMVLWJQNZAL-UHFFFAOYSA-N
MW443.48 g/mol
LogP1.74
Rot. Bonds5

About 1-(3-fluorophenyl)sulfonyl-4-(2-methyl-3-nitrophenyl)sulfonylpiperazine

1-(3-fluorophenyl)sulfonyl-4-(2-methyl-3-nitrophenyl)sulfonylpiperazine (PubChem CID 35302084) has the molecular formula C17H18FN3O6S2 and a molecular weight of 443.48 g/mol. Its IUPAC name is 1-(3-fluorophenyl)sulfonyl-4-(2-methyl-3-nitrophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-(3-fluorophenyl)sulfonyl-4-(2-methyl-3-nitrophenyl)sulfonylpiperazine
PubChem CID35302084
Molecular FormulaC17H18FN3O6S2
Molecular Weight443.48 g/mol
Exact Mass443.06
IUPAC Name1-(3-fluorophenyl)sulfonyl-4-(2-methyl-3-nitrophenyl)sulfonylpiperazine
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C17H18FN3O6S2/c1-13-16(21(22)23)6-3-7-17(13)29(26,27)20-10-8-19(9-11-20)28(24,25)15-5-2-4-14(18)12-15/h2-7,12H,8-11H2,1H3
InChIKeyRSAHMVLWJQNZAL-UHFFFAOYSA-N
XLogP1.74
TPSA117.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(4-fluoro-2-methylphenyl)sulfonyl-4-(3-fluorophenyl)sulfonylpiperazine
CID 46633054
4-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidine
CID 35295727
[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]methanamine
CID 43605350
1-(3,4-dichlorophenyl)sulfonyl-4-(3-fluorophenyl)sulfonylpiperazine
CID 55352199
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[4-(methylamino)-3-nitrophenyl]methanone
CID 27828010
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 26558503
1-(4-fluoro-2-nitrophenyl)-4-(3-nitrophenyl)sulfonylpiperazine
CID 26451032
1-(4-fluorophenyl)sulfonyl-4-(4-methyl-3-nitrophenyl)sulfonyl-1,4-diazepane
CID 26544783
(3R)-1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidin-3-ol
CID 66291461
2-(2-methyl-3-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 35288166
4-benzyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidine
CID 46573482
1-(4-chlorophenyl)sulfonyl-4-(2-nitrophenyl)sulfonylpiperazine
CID 1342939

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)sulfonyl-4-(2-methyl-3-nitrophenyl)sulfonylpiperazine?
The IUPAC name of 1-(3-fluorophenyl)sulfonyl-4-(2-methyl-3-nitrophenyl)sulfonylpiperazine (CID 35302084) is 1-(3-fluorophenyl)sulfonyl-4-(2-methyl-3-nitrophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-(3-fluorophenyl)sulfonyl-4-(2-methyl-3-nitrophenyl)sulfonylpiperazine?
The canonical SMILES for 1-(3-fluorophenyl)sulfonyl-4-(2-methyl-3-nitrophenyl)sulfonylpiperazine is Cc1c([N+](=O)[O-])cccc1S(=O)(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1.
What is the InChIKey of 1-(3-fluorophenyl)sulfonyl-4-(2-methyl-3-nitrophenyl)sulfonylpiperazine?
The InChIKey is RSAHMVLWJQNZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O6S2/c1-13-16(21(22)23)6-3-7-17(13)29(26,27)20-10-8-19(9-11-20)28(24,25)15-5-2-4-14(18)12-15/h2-7,12H,8-11H2,1H3.
What are the key properties of 1-(3-fluorophenyl)sulfonyl-4-(2-methyl-3-nitrophenyl)sulfonylpiperazine?
1-(3-fluorophenyl)sulfonyl-4-(2-methyl-3-nitrophenyl)sulfonylpiperazine has a molecular weight of 443.48 g/mol, XLogP of 1.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)sulfonyl-4-(2-methyl-3-nitrophenyl)sulfonylpiperazine is sourced from PubChem (CID 35302084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).