1-(4-fluorophenyl)sulfonyl-4-[2-[2-[(E)-(2-nitrofluoren-9-ylidene)methyl]phenoxy]ethyl]piperazine

C32H28FN3O5S — CID 71271373

IUPAC1-(4-fluorophenyl)sulfonyl-4-[2-[2-[(E)-(2-nitrofluoren-9-ylidene)methyl]phenoxy]ethyl]piperazine
SMILESO=[N+]([O-])c1ccc2c(c1)/C(=C/c1ccccc1OCCN1CCN(S(=O)(=O)c3ccc(F)cc3)CC1)c1ccccc1-2
InChIInChI=1S/C32H28FN3O5S/c33-24-9-12-26(13-10-24)42(39,40)35-17-15-34(16-18-35)19-20-41-32-8-4-1-5-23(32)21-30-28-7-3-2-6-27(28)29-14-11-25(36(37)38)22-31(29)30/h1-14,21-22H,15-20H2/b30-21+
InChIKeyOZAWSQUZWKVQGA-MWAVMZGNSA-N
MW585.66 g/mol
LogP5.69
Rot. Bonds8

About 1-(4-fluorophenyl)sulfonyl-4-[2-[2-[(E)-(2-nitrofluoren-9-ylidene)methyl]phenoxy]ethyl]piperazine

1-(4-fluorophenyl)sulfonyl-4-[2-[2-[(E)-(2-nitrofluoren-9-ylidene)methyl]phenoxy]ethyl]piperazine (PubChem CID 71271373) has the molecular formula C32H28FN3O5S and a molecular weight of 585.66 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfonyl-4-[2-[2-[(E)-(2-nitrofluoren-9-ylidene)methyl]phenoxy]ethyl]piperazine.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfonyl-4-[2-[2-[(E)-(2-nitrofluoren-9-ylidene)methyl]phenoxy]ethyl]piperazine
PubChem CID71271373
Molecular FormulaC32H28FN3O5S
Molecular Weight585.66 g/mol
Exact Mass585.17
IUPAC Name1-(4-fluorophenyl)sulfonyl-4-[2-[2-[(E)-(2-nitrofluoren-9-ylidene)methyl]phenoxy]ethyl]piperazine
SMILESO=[N+]([O-])c1ccc2c(c1)/C(=C/c1ccccc1OCCN1CCN(S(=O)(=O)c3ccc(F)cc3)CC1)c1ccccc1-2
InChIInChI=1S/C32H28FN3O5S/c33-24-9-12-26(13-10-24)42(39,40)35-17-15-34(16-18-35)19-20-41-32-8-4-1-5-23(32)21-30-28-7-3-2-6-27(28)29-14-11-25(36(37)38)22-31(29)30/h1-14,21-22H,15-20H2/b30-21+
InChIKeyOZAWSQUZWKVQGA-MWAVMZGNSA-N
XLogP5.69
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.66
LogP ≤ 55.69
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3-fluorophenoxy)ethyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 36922135
1-[2-(2-nitrophenoxy)ethyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 55832746
1-(4-ethylphenyl)sulfonyl-4-[2-(2-fluorophenoxy)ethyl]piperazine
CID 110410208
4-[4-[2-(2-cyanophenoxy)ethyl]piperazin-1-yl]sulfonylbenzenesulfonamide
CID 55987931
1-(4-fluorophenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 1068502
1-[3-[(E)-(2-nitrofluoren-9-ylidene)methyl]-2-pyridinyl]piperazine
CID 90251363
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-5-nitrobenzonitrile
CID 7922926
1-(2,4-difluorophenyl)sulfonyl-4-[2-(2-fluorophenoxy)ethyl]piperazine
CID 8771334
1-(3,4-dimethylphenyl)sulfonyl-4-[2-(2-methylphenoxy)ethyl]piperazine
CID 110638277
2-[4-[2-(2-nitrophenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile
CID 55831268
1-[2-(2-methylphenoxy)ethyl]-4-(2-nitrophenyl)sulfonylpiperazine
CID 8746545
2-[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzaldehyde
CID 34124023

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfonyl-4-[2-[2-[(E)-(2-nitrofluoren-9-ylidene)methyl]phenoxy]ethyl]piperazine?
The IUPAC name of 1-(4-fluorophenyl)sulfonyl-4-[2-[2-[(E)-(2-nitrofluoren-9-ylidene)methyl]phenoxy]ethyl]piperazine (CID 71271373) is 1-(4-fluorophenyl)sulfonyl-4-[2-[2-[(E)-(2-nitrofluoren-9-ylidene)methyl]phenoxy]ethyl]piperazine.
What is the SMILES notation for 1-(4-fluorophenyl)sulfonyl-4-[2-[2-[(E)-(2-nitrofluoren-9-ylidene)methyl]phenoxy]ethyl]piperazine?
The canonical SMILES for 1-(4-fluorophenyl)sulfonyl-4-[2-[2-[(E)-(2-nitrofluoren-9-ylidene)methyl]phenoxy]ethyl]piperazine is O=[N+]([O-])c1ccc2c(c1)/C(=C/c1ccccc1OCCN1CCN(S(=O)(=O)c3ccc(F)cc3)CC1)c1ccccc1-2.
What is the InChIKey of 1-(4-fluorophenyl)sulfonyl-4-[2-[2-[(E)-(2-nitrofluoren-9-ylidene)methyl]phenoxy]ethyl]piperazine?
The InChIKey is OZAWSQUZWKVQGA-MWAVMZGNSA-N. The full InChI is InChI=1S/C32H28FN3O5S/c33-24-9-12-26(13-10-24)42(39,40)35-17-15-34(16-18-35)19-20-41-32-8-4-1-5-23(32)21-30-28-7-3-2-6-27(28)29-14-11-25(36(37)38)22-31(29)30/h1-14,21-22H,15-20H2/b30-21+.
What are the key properties of 1-(4-fluorophenyl)sulfonyl-4-[2-[2-[(E)-(2-nitrofluoren-9-ylidene)methyl]phenoxy]ethyl]piperazine?
1-(4-fluorophenyl)sulfonyl-4-[2-[2-[(E)-(2-nitrofluoren-9-ylidene)methyl]phenoxy]ethyl]piperazine has a molecular weight of 585.66 g/mol, XLogP of 5.69, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)sulfonyl-4-[2-[2-[(E)-(2-nitrofluoren-9-ylidene)methyl]phenoxy]ethyl]piperazine is sourced from PubChem (CID 71271373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).