(2R)-2-(bromomethyl)-2-(4-chlorophenyl)-1-(4-nitrophenyl)sulfonylpyrrolidine

C17H16BrClN2O4S — CID 53392903

IUPAC(2R)-2-(bromomethyl)-2-(4-chlorophenyl)-1-(4-nitrophenyl)sulfonylpyrrolidine
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CCC[C@]2(CBr)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H16BrClN2O4S/c18-12-17(13-2-4-14(19)5-3-13)10-1-11-20(17)26(24,25)16-8-6-15(7-9-16)21(22)23/h2-9H,1,10-12H2/t17-/m0/s1
InChIKeyRQXIEZGGOCQBDQ-KRWDZBQOSA-N
MW459.75 g/mol
LogP4.32
Rot. Bonds5

About (2R)-2-(bromomethyl)-2-(4-chlorophenyl)-1-(4-nitrophenyl)sulfonylpyrrolidine

(2R)-2-(bromomethyl)-2-(4-chlorophenyl)-1-(4-nitrophenyl)sulfonylpyrrolidine (PubChem CID 53392903) has the molecular formula C17H16BrClN2O4S and a molecular weight of 459.75 g/mol. Its IUPAC name is (2R)-2-(bromomethyl)-2-(4-chlorophenyl)-1-(4-nitrophenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name(2R)-2-(bromomethyl)-2-(4-chlorophenyl)-1-(4-nitrophenyl)sulfonylpyrrolidine
PubChem CID53392903
Molecular FormulaC17H16BrClN2O4S
Molecular Weight459.75 g/mol
Exact Mass457.97
IUPAC Name(2R)-2-(bromomethyl)-2-(4-chlorophenyl)-1-(4-nitrophenyl)sulfonylpyrrolidine
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CCC[C@]2(CBr)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H16BrClN2O4S/c18-12-17(13-2-4-14(19)5-3-13)10-1-11-20(17)26(24,25)16-8-6-15(7-9-16)21(22)23/h2-9H,1,10-12H2/t17-/m0/s1
InChIKeyRQXIEZGGOCQBDQ-KRWDZBQOSA-N
XLogP4.32
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.75
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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)-2-[(1S)-1-bromohexyl]-2-methyl-1-(4-nitrophenyl)sulfonylpyrrolidine
CID 135058784
CID 70381437
CID 70381437
1-chloro-4-nitrobenzene;ethane
CID 90737802
1-(2-chloro-4-nitrophenyl)-4-(4-chlorophenyl)sulfonylpiperazine
CID 2855419
(3R)-3-(bromomethyl)-3-methyl-2-(4-nitrophenyl)sulfonyl-1H-isoindole
CID 134944483
6-(4-chlorophenyl)-2-(4-nitrophenyl)sulfonyl-4,5-dihydro-3H-pyridazine
CID 21479616
2-(4-chlorophenyl)sulfonyl-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 24559671
1-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]-4-nitrobenzene
CID 65007179
3-(4-chlorophenyl)sulfonyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
CID 4587411
1-(4-bromophenyl)sulfonyl-2,2-dimethylpyrrolidine
CID 63219211
(4-nitrophenyl)methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 1077245
2-chloro-4-(2,2-dimethylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 112689420

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(bromomethyl)-2-(4-chlorophenyl)-1-(4-nitrophenyl)sulfonylpyrrolidine?
The IUPAC name of (2R)-2-(bromomethyl)-2-(4-chlorophenyl)-1-(4-nitrophenyl)sulfonylpyrrolidine (CID 53392903) is (2R)-2-(bromomethyl)-2-(4-chlorophenyl)-1-(4-nitrophenyl)sulfonylpyrrolidine.
What is the SMILES notation for (2R)-2-(bromomethyl)-2-(4-chlorophenyl)-1-(4-nitrophenyl)sulfonylpyrrolidine?
The canonical SMILES for (2R)-2-(bromomethyl)-2-(4-chlorophenyl)-1-(4-nitrophenyl)sulfonylpyrrolidine is O=[N+]([O-])c1ccc(S(=O)(=O)N2CCC[C@]2(CBr)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (2R)-2-(bromomethyl)-2-(4-chlorophenyl)-1-(4-nitrophenyl)sulfonylpyrrolidine?
The InChIKey is RQXIEZGGOCQBDQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H16BrClN2O4S/c18-12-17(13-2-4-14(19)5-3-13)10-1-11-20(17)26(24,25)16-8-6-15(7-9-16)21(22)23/h2-9H,1,10-12H2/t17-/m0/s1.
What are the key properties of (2R)-2-(bromomethyl)-2-(4-chlorophenyl)-1-(4-nitrophenyl)sulfonylpyrrolidine?
(2R)-2-(bromomethyl)-2-(4-chlorophenyl)-1-(4-nitrophenyl)sulfonylpyrrolidine has a molecular weight of 459.75 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(bromomethyl)-2-(4-chlorophenyl)-1-(4-nitrophenyl)sulfonylpyrrolidine is sourced from PubChem (CID 53392903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).