(3R,4R,5R)-4-methyl-1-(4-nitrophenyl)sulfonyl-5-phenylpyrrolidine-3-carbaldehyde

C18H18N2O5S — CID 164685178

IUPAC(3R,4R,5R)-4-methyl-1-(4-nitrophenyl)sulfonyl-5-phenylpyrrolidine-3-carbaldehyde
SMILESC[C@@H]1[C@@H](C=O)CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1
InChIInChI=1S/C18H18N2O5S/c1-13-15(12-21)11-19(18(13)14-5-3-2-4-6-14)26(24,25)17-9-7-16(8-10-17)20(22)23/h2-10,12-13,15,18H,11H2,1H3/t13-,15-,18-/m1/s1
InChIKeyNEJWCMZDWDFZTE-DDUZABMNSA-N
MW374.42 g/mol
LogP2.79
Rot. Bonds5

About (3R,4R,5R)-4-methyl-1-(4-nitrophenyl)sulfonyl-5-phenylpyrrolidine-3-carbaldehyde

(3R,4R,5R)-4-methyl-1-(4-nitrophenyl)sulfonyl-5-phenylpyrrolidine-3-carbaldehyde (PubChem CID 164685178) has the molecular formula C18H18N2O5S and a molecular weight of 374.42 g/mol. Its IUPAC name is (3R,4R,5R)-4-methyl-1-(4-nitrophenyl)sulfonyl-5-phenylpyrrolidine-3-carbaldehyde.

Molecular Properties

Compound Name(3R,4R,5R)-4-methyl-1-(4-nitrophenyl)sulfonyl-5-phenylpyrrolidine-3-carbaldehyde
PubChem CID164685178
Molecular FormulaC18H18N2O5S
Molecular Weight374.42 g/mol
Exact Mass374.09
IUPAC Name(3R,4R,5R)-4-methyl-1-(4-nitrophenyl)sulfonyl-5-phenylpyrrolidine-3-carbaldehyde
SMILESC[C@@H]1[C@@H](C=O)CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1
InChIInChI=1S/C18H18N2O5S/c1-13-15(12-21)11-19(18(13)14-5-3-2-4-6-14)26(24,25)17-9-7-16(8-10-17)20(22)23/h2-10,12-13,15,18H,11H2,1H3/t13-,15-,18-/m1/s1
InChIKeyNEJWCMZDWDFZTE-DDUZABMNSA-N
XLogP2.79
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

(2R)-1-(4-nitrophenyl)sulfonyl-2-phenylaziridine
CID 11150856
(2S,3R)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3-phenylaziridine
CID 101340781
2,2-dimethyl-1-(4-nitrophenyl)sulfonyl-4-phenylpyrrolidine
CID 156698197
1-(4-nitrophenyl)sulfonyl-2-(phenoxymethyl)aziridine
CID 54576608
(2S)-1-(benzenesulfonyl)-2-methyl-4-(4-nitrophenyl)piperazine
CID 7319813
(2S,6S)-2-methyl-4-(4-nitrophenyl)sulfonyl-6-phenylmorpholine
CID 95220723
1-(4-nitrophenyl)sulfonyl-3-phenyl-1-azaspiro[4.4]nonane
CID 122222398
(2S)-2-methyl-1-(4-nitrophenyl)sulfonylpiperidine
CID 779289
(2R,3R)-2-methyl-1-(4-nitrophenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105454
prop-2-enyl (2R,5S)-5-(hydroxymethyl)-4-(4-nitrophenyl)sulfonyl-2-phenylpiperazine-1-carboxylate
CID 162409329
(2R)-1-(4-nitrophenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 146469234
(2R)-N-benzyl-1-(4-nitrophenyl)sulfonylaziridine-2-carboxamide
CID 102025765

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-4-methyl-1-(4-nitrophenyl)sulfonyl-5-phenylpyrrolidine-3-carbaldehyde?
The IUPAC name of (3R,4R,5R)-4-methyl-1-(4-nitrophenyl)sulfonyl-5-phenylpyrrolidine-3-carbaldehyde (CID 164685178) is (3R,4R,5R)-4-methyl-1-(4-nitrophenyl)sulfonyl-5-phenylpyrrolidine-3-carbaldehyde.
What is the SMILES notation for (3R,4R,5R)-4-methyl-1-(4-nitrophenyl)sulfonyl-5-phenylpyrrolidine-3-carbaldehyde?
The canonical SMILES for (3R,4R,5R)-4-methyl-1-(4-nitrophenyl)sulfonyl-5-phenylpyrrolidine-3-carbaldehyde is C[C@@H]1[C@@H](C=O)CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1.
What is the InChIKey of (3R,4R,5R)-4-methyl-1-(4-nitrophenyl)sulfonyl-5-phenylpyrrolidine-3-carbaldehyde?
The InChIKey is NEJWCMZDWDFZTE-DDUZABMNSA-N. The full InChI is InChI=1S/C18H18N2O5S/c1-13-15(12-21)11-19(18(13)14-5-3-2-4-6-14)26(24,25)17-9-7-16(8-10-17)20(22)23/h2-10,12-13,15,18H,11H2,1H3/t13-,15-,18-/m1/s1.
What are the key properties of (3R,4R,5R)-4-methyl-1-(4-nitrophenyl)sulfonyl-5-phenylpyrrolidine-3-carbaldehyde?
(3R,4R,5R)-4-methyl-1-(4-nitrophenyl)sulfonyl-5-phenylpyrrolidine-3-carbaldehyde has a molecular weight of 374.42 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-4-methyl-1-(4-nitrophenyl)sulfonyl-5-phenylpyrrolidine-3-carbaldehyde is sourced from PubChem (CID 164685178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).