2-[2-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone

C23H26N4O4S — CID 4877607

IUPAC2-[2-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone
SMILESO=C(CSc1ccccc1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)N1CCCC1
InChIInChI=1S/C23H26N4O4S/c28-22(25-11-3-4-12-25)17-32-21-6-2-1-5-20(21)23(29)26-15-13-24(14-16-26)18-7-9-19(10-8-18)27(30)31/h1-2,5-10H,3-4,11-17H2
InChIKeyPAQJSDATFKJEHF-UHFFFAOYSA-N
MW454.55 g/mol
LogP3.27
Rot. Bonds6

About 2-[2-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone

2-[2-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone (PubChem CID 4877607) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is 2-[2-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[2-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone
PubChem CID4877607
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC Name2-[2-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone
SMILESO=C(CSc1ccccc1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)N1CCCC1
InChIInChI=1S/C23H26N4O4S/c28-22(25-11-3-4-12-25)17-32-21-6-2-1-5-20(21)23(29)26-15-13-24(14-16-26)18-7-9-19(10-8-18)27(30)31/h1-2,5-10H,3-4,11-17H2
InChIKeyPAQJSDATFKJEHF-UHFFFAOYSA-N
XLogP3.27
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(4-Nitrophenyl)-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone
CID 787265
[4-(2-Fluoro-5-methyl-4-nitrophenyl)piperazin-1-yl](thiophen-2-yl)methanone
CID 610572
1-[2-(Ethylthio)benzoyl]-4-(2-fluorophenyl)piperazine
CID 971995
(2-Ethylsulfanylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2957946
N-[4-(4-benzoylpiperazin-1-yl)phenyl]thiophene-2-carboxamide
CID 3161408
(2-(4-(Dimethylamino)phenyl)thiazolidin-3-yl)(4-nitrophenyl)methanone
CID 12005925
(4-Nitrophenyl)-[4-[2-(5-nitrothiophen-2-yl)ethyl]piperazin-1-yl]methanone
CID 44328175
1-(1-Benzothiophen-3-yl)-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
CID 52952098
[4-[(2-Nitrophenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 878465
1-(4-Fluorophenyl)-4-[2-(methylthio)benzoyl]piperazine
CID 2222303
S-[2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-(4-nitrophenyl)carbamothioate
CID 504506
1-{2-[(2-Nitrophenyl)thio]benzoyl}piperidine
CID 887625

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[2-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone (CID 4877607) is 2-[2-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[2-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[2-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone is O=C(CSc1ccccc1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)N1CCCC1.
What is the InChIKey of 2-[2-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone?
The InChIKey is PAQJSDATFKJEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S/c28-22(25-11-3-4-12-25)17-32-21-6-2-1-5-20(21)23(29)26-15-13-24(14-16-26)18-7-9-19(10-8-18)27(30)31/h1-2,5-10H,3-4,11-17H2.
What are the key properties of 2-[2-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone?
2-[2-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone has a molecular weight of 454.55 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 4877607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).