1-(benzenesulfonyl)-4-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)piperazine

C20H23FN4O4S — CID 2885315

IUPAC1-(benzenesulfonyl)-4-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)piperazine
SMILESO=[N+]([O-])c1cc(F)c(N2CCCC2)cc1N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C20H23FN4O4S/c21-17-14-20(25(26)27)19(15-18(17)22-8-4-5-9-22)23-10-12-24(13-11-23)30(28,29)16-6-2-1-3-7-16/h1-3,6-7,14-15H,4-5,8-13H2
InChIKeyQRDWOSBAQOHCRF-UHFFFAOYSA-N
MW434.49 g/mol
LogP2.85
Rot. Bonds5

About 1-(benzenesulfonyl)-4-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)piperazine

1-(benzenesulfonyl)-4-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)piperazine (PubChem CID 2885315) has the molecular formula C20H23FN4O4S and a molecular weight of 434.49 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)piperazine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)piperazine
PubChem CID2885315
Molecular FormulaC20H23FN4O4S
Molecular Weight434.49 g/mol
Exact Mass434.14
IUPAC Name1-(benzenesulfonyl)-4-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)piperazine
SMILESO=[N+]([O-])c1cc(F)c(N2CCCC2)cc1N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C20H23FN4O4S/c21-17-14-20(25(26)27)19(15-18(17)22-8-4-5-9-22)23-10-12-24(13-11-23)30(28,29)16-6-2-1-3-7-16/h1-3,6-7,14-15H,4-5,8-13H2
InChIKeyQRDWOSBAQOHCRF-UHFFFAOYSA-N
XLogP2.85
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 52.85
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

4-(dipropylamino)-3,5-dinitro-N-phenyl-benzenesulfonamide
CID 9910120
1-(Benzenesulfonyl)-4-(4-nitrophenyl)piperazine
CID 3113458
4-(dibutylamino)-3,5-dinitro-N-phenylbenzenesulfonamide
CID 10095298
N-Isopropyl-N-[3-(4-methyl-piperazin-1-yl)-phenyl]-4-nitro-benzenesulfonamide
CID 49864689
1-(Benzenesulfonyl)-4-[4-fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]piperazine
CID 2885277
1-[4-Fluoro-2-nitro-5-(1-piperidinyl)phenyl]-4-(phenylsulfonyl)piperazine
CID 2885631
1-(Benzenesulfonyl)-4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazine
CID 5240172
N-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 7963347
4-(dipropylamino)-N-methyl-3,5-dinitro-N-phenylbenzenesulfonamide
CID 11282001
1-(4-Fluorophenyl)-4-(2-nitrophenyl)sulfonylpiperazine
CID 1068491
1-[4-Fluoro-2-nitro-5-(1-piperidinyl)phenyl]-4-[(4-methylphenyl)sulfonyl]piperazine
CID 2885410
1-[4-Fluoro-5-(4-methyl-1-piperidinyl)-2-nitrophenyl]-4-[(4-methylphenyl)sulfonyl]piperazine
CID 2885562

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)piperazine?
The IUPAC name of 1-(benzenesulfonyl)-4-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)piperazine (CID 2885315) is 1-(benzenesulfonyl)-4-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)piperazine.
What is the SMILES notation for 1-(benzenesulfonyl)-4-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)piperazine?
The canonical SMILES for 1-(benzenesulfonyl)-4-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)piperazine is O=[N+]([O-])c1cc(F)c(N2CCCC2)cc1N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-(benzenesulfonyl)-4-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)piperazine?
The InChIKey is QRDWOSBAQOHCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O4S/c21-17-14-20(25(26)27)19(15-18(17)22-8-4-5-9-22)23-10-12-24(13-11-23)30(28,29)16-6-2-1-3-7-16/h1-3,6-7,14-15H,4-5,8-13H2.
What are the key properties of 1-(benzenesulfonyl)-4-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)piperazine?
1-(benzenesulfonyl)-4-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)piperazine has a molecular weight of 434.49 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)piperazine is sourced from PubChem (CID 2885315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).