(2S)-1-(4-methylsulfonyl-2-nitrophenyl)-2-[(1S)-1-phenylpropyl]pyrrolidine

C20H24N2O4S — CID 95764746

IUPAC(2S)-1-(4-methylsulfonyl-2-nitrophenyl)-2-[(1S)-1-phenylpropyl]pyrrolidine
SMILESCC[C@@H](c1ccccc1)[C@@H]1CCCN1c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C20H24N2O4S/c1-3-17(15-8-5-4-6-9-15)18-10-7-13-21(18)19-12-11-16(27(2,25)26)14-20(19)22(23)24/h4-6,8-9,11-12,14,17-18H,3,7,10,13H2,1-2H3/t17-,18-/m0/s1
InChIKeyYBPGGRDMUKOEFK-ROUUACIJSA-N
MW388.49 g/mol
LogP4.16
Rot. Bonds6

About (2S)-1-(4-methylsulfonyl-2-nitrophenyl)-2-[(1S)-1-phenylpropyl]pyrrolidine

(2S)-1-(4-methylsulfonyl-2-nitrophenyl)-2-[(1S)-1-phenylpropyl]pyrrolidine (PubChem CID 95764746) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is (2S)-1-(4-methylsulfonyl-2-nitrophenyl)-2-[(1S)-1-phenylpropyl]pyrrolidine.

Molecular Properties

Compound Name(2S)-1-(4-methylsulfonyl-2-nitrophenyl)-2-[(1S)-1-phenylpropyl]pyrrolidine
PubChem CID95764746
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name(2S)-1-(4-methylsulfonyl-2-nitrophenyl)-2-[(1S)-1-phenylpropyl]pyrrolidine
SMILESCC[C@@H](c1ccccc1)[C@@H]1CCCN1c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C20H24N2O4S/c1-3-17(15-8-5-4-6-9-15)18-10-7-13-21(18)19-12-11-16(27(2,25)26)14-20(19)22(23)24/h4-6,8-9,11-12,14,17-18H,3,7,10,13H2,1-2H3/t17-,18-/m0/s1
InChIKeyYBPGGRDMUKOEFK-ROUUACIJSA-N
XLogP4.16
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 54.16
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

(2S)-1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 26598161
N-methyl-1-[1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-2-yl]methanamine
CID 115316991
1-benzhydryl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 51542129
1-(4-methylsulfonyl-2-nitrophenyl)-4-phenylazepane
CID 133286645
2-[1-(4-fluoro-2-nitrophenyl)pyrrolidin-2-yl]-2-phenylacetonitrile
CID 133333329
3-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-2-yl]propan-1-ol
CID 163219842
1-(4-bromo-2-nitrophenyl)-2-propan-2-ylpyrrolidine
CID 62897062
2-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-2-phenylacetamide
CID 16961675
1-[3-nitro-4-(2-propan-2-ylpyrrolidin-1-yl)phenyl]ethanone
CID 47417225
1-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-3-yl]ethanol
CID 133397852
[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]methanol
CID 60504621
4-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-ethyl-3-nitro-N-phenylbenzenesulfonamide
CID 124737598

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-methylsulfonyl-2-nitrophenyl)-2-[(1S)-1-phenylpropyl]pyrrolidine?
The IUPAC name of (2S)-1-(4-methylsulfonyl-2-nitrophenyl)-2-[(1S)-1-phenylpropyl]pyrrolidine (CID 95764746) is (2S)-1-(4-methylsulfonyl-2-nitrophenyl)-2-[(1S)-1-phenylpropyl]pyrrolidine.
What is the SMILES notation for (2S)-1-(4-methylsulfonyl-2-nitrophenyl)-2-[(1S)-1-phenylpropyl]pyrrolidine?
The canonical SMILES for (2S)-1-(4-methylsulfonyl-2-nitrophenyl)-2-[(1S)-1-phenylpropyl]pyrrolidine is CC[C@@H](c1ccccc1)[C@@H]1CCCN1c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of (2S)-1-(4-methylsulfonyl-2-nitrophenyl)-2-[(1S)-1-phenylpropyl]pyrrolidine?
The InChIKey is YBPGGRDMUKOEFK-ROUUACIJSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-3-17(15-8-5-4-6-9-15)18-10-7-13-21(18)19-12-11-16(27(2,25)26)14-20(19)22(23)24/h4-6,8-9,11-12,14,17-18H,3,7,10,13H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of (2S)-1-(4-methylsulfonyl-2-nitrophenyl)-2-[(1S)-1-phenylpropyl]pyrrolidine?
(2S)-1-(4-methylsulfonyl-2-nitrophenyl)-2-[(1S)-1-phenylpropyl]pyrrolidine has a molecular weight of 388.49 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-methylsulfonyl-2-nitrophenyl)-2-[(1S)-1-phenylpropyl]pyrrolidine is sourced from PubChem (CID 95764746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).