[2-(4-nitrophenyl)sulfanylphenyl]-pyrrolidin-1-ylmethanone

C17H16N2O3S — CID 2976913

IUPAC[2-(4-nitrophenyl)sulfanylphenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccccc1Sc1ccc([N+](=O)[O-])cc1)N1CCCC1
InChIInChI=1S/C17H16N2O3S/c20-17(18-11-3-4-12-18)15-5-1-2-6-16(15)23-14-9-7-13(8-10-14)19(21)22/h1-2,5-10H,3-4,11-12H2
InChIKeyJJFCNLZKIJEMSA-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.98
Rot. Bonds4

About [2-(4-nitrophenyl)sulfanylphenyl]-pyrrolidin-1-ylmethanone

[2-(4-nitrophenyl)sulfanylphenyl]-pyrrolidin-1-ylmethanone (PubChem CID 2976913) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is [2-(4-nitrophenyl)sulfanylphenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[2-(4-nitrophenyl)sulfanylphenyl]-pyrrolidin-1-ylmethanone
PubChem CID2976913
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name[2-(4-nitrophenyl)sulfanylphenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccccc1Sc1ccc([N+](=O)[O-])cc1)N1CCCC1
InChIInChI=1S/C17H16N2O3S/c20-17(18-11-3-4-12-18)15-5-1-2-6-16(15)23-14-9-7-13(8-10-14)19(21)22/h1-2,5-10H,3-4,11-12H2
InChIKeyJJFCNLZKIJEMSA-UHFFFAOYSA-N
XLogP3.98
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[2-(4-nitrophenyl)sulfanylphenyl]-piperidin-1-ylmethanone
CID 806492
[2-(2-chloro-6-nitrophenyl)sulfanylphenyl]-pyrrolidin-1-ylmethanone
CID 1280566
(1-oxo-1,4-thiazinan-4-yl)-(2-phenylsulfanylphenyl)methanone
CID 71998661
4-nitro-N-[2-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 4932409
(3-aminopiperidin-1-yl)-(5-nitro-2-phenylsulfanylphenyl)methanone;hydrochloride
CID 119381599
2-(3-methylphenyl)sulfanylbenzoic acid;2-(4-nitrophenyl)sulfanylbenzoic acid
CID 170788133
N-(2-hydroxycyclopentyl)-2-(4-nitrophenyl)sulfanylbenzamide
CID 16666926
(4-methylpiperazin-1-yl)-(2-phenylsulfanylphenyl)methanone
CID 827133
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitro-2-phenylsulfanylphenyl)methanone
CID 120806877
(4-aminopiperidin-1-yl)-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methanone;hydrochloride
CID 119376563
[4-(2-fluorobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 579725
1-(4-benzoyl-1,4-diazepan-1-yl)-2-(4-nitrophenyl)sulfanylethanone
CID 36615348

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitrophenyl)sulfanylphenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [2-(4-nitrophenyl)sulfanylphenyl]-pyrrolidin-1-ylmethanone (CID 2976913) is [2-(4-nitrophenyl)sulfanylphenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [2-(4-nitrophenyl)sulfanylphenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [2-(4-nitrophenyl)sulfanylphenyl]-pyrrolidin-1-ylmethanone is O=C(c1ccccc1Sc1ccc([N+](=O)[O-])cc1)N1CCCC1.
What is the InChIKey of [2-(4-nitrophenyl)sulfanylphenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is JJFCNLZKIJEMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c20-17(18-11-3-4-12-18)15-5-1-2-6-16(15)23-14-9-7-13(8-10-14)19(21)22/h1-2,5-10H,3-4,11-12H2.
What are the key properties of [2-(4-nitrophenyl)sulfanylphenyl]-pyrrolidin-1-ylmethanone?
[2-(4-nitrophenyl)sulfanylphenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 328.39 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitrophenyl)sulfanylphenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 2976913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).