1-(2-chloroethylsulfonyl)-4-propan-2-ylpyrrolidin-2-one

C9H16ClNO3S — CID 107652414

IUPAC1-(2-chloroethylsulfonyl)-4-propan-2-ylpyrrolidin-2-one
SMILESCC(C)C1CC(=O)N(S(=O)(=O)CCCl)C1
InChIInChI=1S/C9H16ClNO3S/c1-7(2)8-5-9(12)11(6-8)15(13,14)4-3-10/h7-8H,3-6H2,1-2H3
InChIKeyBTOLDVKEASLBCT-UHFFFAOYSA-N
MW253.75 g/mol
LogP1.06
Rot. Bonds4

About 1-(2-chloroethylsulfonyl)-4-propan-2-ylpyrrolidin-2-one

1-(2-chloroethylsulfonyl)-4-propan-2-ylpyrrolidin-2-one (PubChem CID 107652414) has the molecular formula C9H16ClNO3S and a molecular weight of 253.75 g/mol. Its IUPAC name is 1-(2-chloroethylsulfonyl)-4-propan-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-chloroethylsulfonyl)-4-propan-2-ylpyrrolidin-2-one
PubChem CID107652414
Molecular FormulaC9H16ClNO3S
Molecular Weight253.75 g/mol
Exact Mass253.05
IUPAC Name1-(2-chloroethylsulfonyl)-4-propan-2-ylpyrrolidin-2-one
SMILESCC(C)C1CC(=O)N(S(=O)(=O)CCCl)C1
InChIInChI=1S/C9H16ClNO3S/c1-7(2)8-5-9(12)11(6-8)15(13,14)4-3-10/h7-8H,3-6H2,1-2H3
InChIKeyBTOLDVKEASLBCT-UHFFFAOYSA-N
XLogP1.06
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.75
LogP ≤ 51.06
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-[(5-bromo-3-pyridinyl)sulfonyl]-4-propan-2-ylpyrrolidin-2-one
CID 104512380
(4S)-1-methyl-4-propan-2-ylpyrrolidin-2-one
CID 129101287
1-ethyl-4-propan-2-ylpyrrolidin-2-one
CID 122470396
1-[(E)-4-chlorobut-2-enyl]-4-propan-2-ylpyrrolidin-2-one
CID 104511290
1-(3-chloro-2-hydroxypropyl)-4-propan-2-ylpyrrolidin-2-one
CID 104511295
1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-4-propan-2-ylpyrrolidin-2-one
CID 106468195
1-(5-bromo-2-methylphenyl)sulfonyl-4-propan-2-ylpyrrolidin-2-one
CID 104512374
2-[(4S)-2-oxo-4-propan-2-ylpyrrolidin-1-yl]acetic acid
CID 97000523
1-[(4-chlorophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one
CID 23588935
1-(3-hydroxypropyl)-4-propan-2-ylpyrrolidin-2-one
CID 115773389
1-(oxiran-2-ylmethyl)-4-propan-2-ylpyrrolidin-2-one
CID 104511611
1-(oxan-4-yl)-4-propan-2-ylpyrrolidin-2-one
CID 146559107

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethylsulfonyl)-4-propan-2-ylpyrrolidin-2-one?
The IUPAC name of 1-(2-chloroethylsulfonyl)-4-propan-2-ylpyrrolidin-2-one (CID 107652414) is 1-(2-chloroethylsulfonyl)-4-propan-2-ylpyrrolidin-2-one.
What is the SMILES notation for 1-(2-chloroethylsulfonyl)-4-propan-2-ylpyrrolidin-2-one?
The canonical SMILES for 1-(2-chloroethylsulfonyl)-4-propan-2-ylpyrrolidin-2-one is CC(C)C1CC(=O)N(S(=O)(=O)CCCl)C1.
What is the InChIKey of 1-(2-chloroethylsulfonyl)-4-propan-2-ylpyrrolidin-2-one?
The InChIKey is BTOLDVKEASLBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO3S/c1-7(2)8-5-9(12)11(6-8)15(13,14)4-3-10/h7-8H,3-6H2,1-2H3.
What are the key properties of 1-(2-chloroethylsulfonyl)-4-propan-2-ylpyrrolidin-2-one?
1-(2-chloroethylsulfonyl)-4-propan-2-ylpyrrolidin-2-one has a molecular weight of 253.75 g/mol, XLogP of 1.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethylsulfonyl)-4-propan-2-ylpyrrolidin-2-one is sourced from PubChem (CID 107652414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).