[3-nitro-4-(pyridin-2-ylmethylsulfanyl)phenyl]-pyrrolidin-1-ylmethanone

C17H17N3O3S — CID 4523167

IUPAC[3-nitro-4-(pyridin-2-ylmethylsulfanyl)phenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(SCc2ccccn2)c([N+](=O)[O-])c1)N1CCCC1
InChIInChI=1S/C17H17N3O3S/c21-17(19-9-3-4-10-19)13-6-7-16(15(11-13)20(22)23)24-12-14-5-1-2-8-18-14/h1-2,5-8,11H,3-4,9-10,12H2
InChIKeyATSRDWDOKRZYOG-UHFFFAOYSA-N
MW343.41 g/mol
LogP3.52
Rot. Bonds5

About [3-nitro-4-(pyridin-2-ylmethylsulfanyl)phenyl]-pyrrolidin-1-ylmethanone

[3-nitro-4-(pyridin-2-ylmethylsulfanyl)phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 4523167) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is [3-nitro-4-(pyridin-2-ylmethylsulfanyl)phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[3-nitro-4-(pyridin-2-ylmethylsulfanyl)phenyl]-pyrrolidin-1-ylmethanone
PubChem CID4523167
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Name[3-nitro-4-(pyridin-2-ylmethylsulfanyl)phenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(SCc2ccccn2)c([N+](=O)[O-])c1)N1CCCC1
InChIInChI=1S/C17H17N3O3S/c21-17(19-9-3-4-10-19)13-6-7-16(15(11-13)20(22)23)24-12-14-5-1-2-8-18-14/h1-2,5-8,11H,3-4,9-10,12H2
InChIKeyATSRDWDOKRZYOG-UHFFFAOYSA-N
XLogP3.52
TPSA76.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methylpiperidin-1-yl)-[3-nitro-4-(pyridin-2-ylmethylsulfanyl)phenyl]methanone
CID 3435949
(4-methylpiperidin-1-yl)-[3-nitro-4-(pyridin-4-ylmethylsulfanyl)phenyl]methanone
CID 4691763
azepan-1-yl-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone
CID 51124562
3-nitro-4-(2-oxo-2-piperidin-1-ylethyl)sulfanylbenzamide
CID 4614449
azetidin-1-yl-[3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]phenyl]methanone
CID 95044302
1-[4-[4-(2-methoxyethylamino)-3-nitrobenzoyl]piperazin-1-yl]-2-pyridin-2-ylethanone
CID 56521404
[1-[4-(3-methylbutylsulfanyl)-3-nitrobenzoyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 112767115
4-(4-ethylsulfanyl-3-nitrobenzoyl)-N,N-dimethylpiperazine-1-carboxamide
CID 17352788
azocan-1-yl-(4-fluoro-3-nitrophenyl)methanone
CID 43215748
(4-methyl-3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 878223
[4-(3-methylbutylsulfanyl)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 112759575
azocan-1-yl-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone
CID 51145615

Frequently Asked Questions

What is the IUPAC name of [3-nitro-4-(pyridin-2-ylmethylsulfanyl)phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [3-nitro-4-(pyridin-2-ylmethylsulfanyl)phenyl]-pyrrolidin-1-ylmethanone (CID 4523167) is [3-nitro-4-(pyridin-2-ylmethylsulfanyl)phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [3-nitro-4-(pyridin-2-ylmethylsulfanyl)phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [3-nitro-4-(pyridin-2-ylmethylsulfanyl)phenyl]-pyrrolidin-1-ylmethanone is O=C(c1ccc(SCc2ccccn2)c([N+](=O)[O-])c1)N1CCCC1.
What is the InChIKey of [3-nitro-4-(pyridin-2-ylmethylsulfanyl)phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is ATSRDWDOKRZYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c21-17(19-9-3-4-10-19)13-6-7-16(15(11-13)20(22)23)24-12-14-5-1-2-8-18-14/h1-2,5-8,11H,3-4,9-10,12H2.
What are the key properties of [3-nitro-4-(pyridin-2-ylmethylsulfanyl)phenyl]-pyrrolidin-1-ylmethanone?
[3-nitro-4-(pyridin-2-ylmethylsulfanyl)phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 343.41 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-nitro-4-(pyridin-2-ylmethylsulfanyl)phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 4523167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).