1-[(3S)-1-(2-methylsulfonyl-4-nitrophenyl)pyrrolidin-3-yl]-2,5-dihydropyrrole

C15H19N3O4S — CID 99790458

IUPAC1-[(3S)-1-(2-methylsulfonyl-4-nitrophenyl)pyrrolidin-3-yl]-2,5-dihydropyrrole
SMILESCS(=O)(=O)c1cc([N+](=O)[O-])ccc1N1CC[C@H](N2CC=CC2)C1
InChIInChI=1S/C15H19N3O4S/c1-23(21,22)15-10-12(18(19)20)4-5-14(15)17-9-6-13(11-17)16-7-2-3-8-16/h2-5,10,13H,6-9,11H2,1H3/t13-/m0/s1
InChIKeyJRUJILOYUASCLR-ZDUSSCGKSA-N
MW337.40 g/mol
LogP1.45
Rot. Bonds4

About 1-[(3S)-1-(2-methylsulfonyl-4-nitrophenyl)pyrrolidin-3-yl]-2,5-dihydropyrrole

1-[(3S)-1-(2-methylsulfonyl-4-nitrophenyl)pyrrolidin-3-yl]-2,5-dihydropyrrole (PubChem CID 99790458) has the molecular formula C15H19N3O4S and a molecular weight of 337.40 g/mol. Its IUPAC name is 1-[(3S)-1-(2-methylsulfonyl-4-nitrophenyl)pyrrolidin-3-yl]-2,5-dihydropyrrole.

Molecular Properties

Compound Name1-[(3S)-1-(2-methylsulfonyl-4-nitrophenyl)pyrrolidin-3-yl]-2,5-dihydropyrrole
PubChem CID99790458
Molecular FormulaC15H19N3O4S
Molecular Weight337.40 g/mol
Exact Mass337.11
IUPAC Name1-[(3S)-1-(2-methylsulfonyl-4-nitrophenyl)pyrrolidin-3-yl]-2,5-dihydropyrrole
SMILESCS(=O)(=O)c1cc([N+](=O)[O-])ccc1N1CC[C@H](N2CC=CC2)C1
InChIInChI=1S/C15H19N3O4S/c1-23(21,22)15-10-12(18(19)20)4-5-14(15)17-9-6-13(11-17)16-7-2-3-8-16/h2-5,10,13H,6-9,11H2,1H3/t13-/m0/s1
InChIKeyJRUJILOYUASCLR-ZDUSSCGKSA-N
XLogP1.45
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 51.45
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': 'isolated_alkene', '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

2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-nitrobenzenesulfonamide
CID 75370861
(3S)-1-(2-methylsulfonyl-5-nitrophenyl)piperidin-3-amine
CID 166174863
1-[1-(2-bromo-4-nitrophenyl)pyrrolidin-3-yl]-4-ethylpiperazine
CID 133320422
1-(2-methylsulfonyl-5-nitrophenyl)pyrrolidine
CID 75486201
[3-[3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-4-nitrophenyl]methanol
CID 133438012
1-[(3S)-1-(3-ethoxy-2-nitrophenyl)pyrrolidin-3-yl]-2,5-dihydropyrrole
CID 98291452
[1-(2-methylsulfonyl-5-nitrophenyl)piperidin-4-yl]methanamine;dihydrochloride
CID 166174872
1-ethyl-4-[1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-yl]piperazine
CID 133292746
[1-(2-methylsulfonyl-5-nitrophenyl)piperidin-3-yl]methanamine
CID 166174871
[(3R)-1-(2-methylsulfonyl-5-nitrophenyl)piperidin-3-yl]methanamine
CID 166174869
3-[2-(methoxymethyl)-4-nitrophenyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane
CID 133341416
2-(2-fluoro-4-nitrophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 47184706

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-(2-methylsulfonyl-4-nitrophenyl)pyrrolidin-3-yl]-2,5-dihydropyrrole?
The IUPAC name of 1-[(3S)-1-(2-methylsulfonyl-4-nitrophenyl)pyrrolidin-3-yl]-2,5-dihydropyrrole (CID 99790458) is 1-[(3S)-1-(2-methylsulfonyl-4-nitrophenyl)pyrrolidin-3-yl]-2,5-dihydropyrrole.
What is the SMILES notation for 1-[(3S)-1-(2-methylsulfonyl-4-nitrophenyl)pyrrolidin-3-yl]-2,5-dihydropyrrole?
The canonical SMILES for 1-[(3S)-1-(2-methylsulfonyl-4-nitrophenyl)pyrrolidin-3-yl]-2,5-dihydropyrrole is CS(=O)(=O)c1cc([N+](=O)[O-])ccc1N1CC[C@H](N2CC=CC2)C1.
What is the InChIKey of 1-[(3S)-1-(2-methylsulfonyl-4-nitrophenyl)pyrrolidin-3-yl]-2,5-dihydropyrrole?
The InChIKey is JRUJILOYUASCLR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H19N3O4S/c1-23(21,22)15-10-12(18(19)20)4-5-14(15)17-9-6-13(11-17)16-7-2-3-8-16/h2-5,10,13H,6-9,11H2,1H3/t13-/m0/s1.
What are the key properties of 1-[(3S)-1-(2-methylsulfonyl-4-nitrophenyl)pyrrolidin-3-yl]-2,5-dihydropyrrole?
1-[(3S)-1-(2-methylsulfonyl-4-nitrophenyl)pyrrolidin-3-yl]-2,5-dihydropyrrole has a molecular weight of 337.40 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-(2-methylsulfonyl-4-nitrophenyl)pyrrolidin-3-yl]-2,5-dihydropyrrole is sourced from PubChem (CID 99790458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).