(3S,4R)-4-(bromomethyl)-1-tert-butyl-3-[(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-one

C17H24BrNO3S — CID 10318908

IUPAC(3S,4R)-4-(bromomethyl)-1-tert-butyl-3-[(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-one
SMILESCc1ccc(S(=O)(=O)C[C@@H]2C(=O)N(C(C)(C)C)C[C@@H]2CBr)cc1
InChIInChI=1S/C17H24BrNO3S/c1-12-5-7-14(8-6-12)23(21,22)11-15-13(9-18)10-19(16(15)20)17(2,3)4/h5-8,13,15H,9-11H2,1-4H3/t13-,15-/m0/s1
InChIKeyKDXZWNKFCQYUSB-ZFWWWQNUSA-N
MW402.35 g/mol
LogP3.04
Rot. Bonds4

About (3S,4R)-4-(bromomethyl)-1-tert-butyl-3-[(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-one

(3S,4R)-4-(bromomethyl)-1-tert-butyl-3-[(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-one (PubChem CID 10318908) has the molecular formula C17H24BrNO3S and a molecular weight of 402.35 g/mol. Its IUPAC name is (3S,4R)-4-(bromomethyl)-1-tert-butyl-3-[(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S,4R)-4-(bromomethyl)-1-tert-butyl-3-[(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-one
PubChem CID10318908
Molecular FormulaC17H24BrNO3S
Molecular Weight402.35 g/mol
Exact Mass401.07
IUPAC Name(3S,4R)-4-(bromomethyl)-1-tert-butyl-3-[(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-one
SMILESCc1ccc(S(=O)(=O)C[C@@H]2C(=O)N(C(C)(C)C)C[C@@H]2CBr)cc1
InChIInChI=1S/C17H24BrNO3S/c1-12-5-7-14(8-6-12)23(21,22)11-15-13(9-18)10-19(16(15)20)17(2,3)4/h5-8,13,15H,9-11H2,1-4H3/t13-,15-/m0/s1
InChIKeyKDXZWNKFCQYUSB-ZFWWWQNUSA-N
XLogP3.04
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.35
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-4-(bromomethyl)-3-[(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-one
CID 85096193
3-(benzenesulfonylmethyl)-4-(bromomethyl)-1-methylpyrrolidin-2-one
CID 73103149
(3R,4R)-4-(bromomethyl)-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 101003111
1-[[4,5-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]cyclohexyl]methylsulfonyl]-4-methylbenzene
CID 135305328
1-methyl-4-[[(1R,2R)-2-methylcyclohexyl]methylsulfonyl]benzene
CID 157322194
3-methyl-4-[(4-methylphenyl)sulfonylmethyl]oxolane
CID 10106376
1-methyl-4-[(2-methylidenecyclopentyl)methylsulfonyl]benzene
CID 13268798
tert-butyl 4-methyl-3-[2-(4-methylphenyl)sulfonylethyl]-2-oxopyrrolidine-1-carboxylate
CID 170166861
ethane;1-ethylsulfonyl-4-methylbenzene
CID 142583091
(3S)-3-[(4-methylphenyl)sulfonylmethyl]piperidin-2-one
CID 160872668
(4R,5S)-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]oxolan-2-one
CID 23241156
(5S)-1-methyl-5-[(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-one
CID 57001804

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(bromomethyl)-1-tert-butyl-3-[(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-one?
The IUPAC name of (3S,4R)-4-(bromomethyl)-1-tert-butyl-3-[(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-one (CID 10318908) is (3S,4R)-4-(bromomethyl)-1-tert-butyl-3-[(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-one.
What is the SMILES notation for (3S,4R)-4-(bromomethyl)-1-tert-butyl-3-[(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-one?
The canonical SMILES for (3S,4R)-4-(bromomethyl)-1-tert-butyl-3-[(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-one is Cc1ccc(S(=O)(=O)C[C@@H]2C(=O)N(C(C)(C)C)C[C@@H]2CBr)cc1.
What is the InChIKey of (3S,4R)-4-(bromomethyl)-1-tert-butyl-3-[(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-one?
The InChIKey is KDXZWNKFCQYUSB-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H24BrNO3S/c1-12-5-7-14(8-6-12)23(21,22)11-15-13(9-18)10-19(16(15)20)17(2,3)4/h5-8,13,15H,9-11H2,1-4H3/t13-,15-/m0/s1.
What are the key properties of (3S,4R)-4-(bromomethyl)-1-tert-butyl-3-[(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-one?
(3S,4R)-4-(bromomethyl)-1-tert-butyl-3-[(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-one has a molecular weight of 402.35 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(bromomethyl)-1-tert-butyl-3-[(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-one is sourced from PubChem (CID 10318908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).