(2S)-1-pyrrolidin-1-yl-2-[(2,4,6-trimethylphenyl)methylsulfonyl]propan-1-one

C17H25NO3S — CID 95181962

IUPAC(2S)-1-pyrrolidin-1-yl-2-[(2,4,6-trimethylphenyl)methylsulfonyl]propan-1-one
SMILESCc1cc(C)c(CS(=O)(=O)[C@@H](C)C(=O)N2CCCC2)c(C)c1
InChIInChI=1S/C17H25NO3S/c1-12-9-13(2)16(14(3)10-12)11-22(20,21)15(4)17(19)18-7-5-6-8-18/h9-10,15H,5-8,11H2,1-4H3/t15-/m0/s1
InChIKeyGROUEVONWDTLMI-HNNXBMFYSA-N
MW323.46 g/mol
LogP2.54
Rot. Bonds4

About (2S)-1-pyrrolidin-1-yl-2-[(2,4,6-trimethylphenyl)methylsulfonyl]propan-1-one

(2S)-1-pyrrolidin-1-yl-2-[(2,4,6-trimethylphenyl)methylsulfonyl]propan-1-one (PubChem CID 95181962) has the molecular formula C17H25NO3S and a molecular weight of 323.46 g/mol. Its IUPAC name is (2S)-1-pyrrolidin-1-yl-2-[(2,4,6-trimethylphenyl)methylsulfonyl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-pyrrolidin-1-yl-2-[(2,4,6-trimethylphenyl)methylsulfonyl]propan-1-one
PubChem CID95181962
Molecular FormulaC17H25NO3S
Molecular Weight323.46 g/mol
Exact Mass323.16
IUPAC Name(2S)-1-pyrrolidin-1-yl-2-[(2,4,6-trimethylphenyl)methylsulfonyl]propan-1-one
SMILESCc1cc(C)c(CS(=O)(=O)[C@@H](C)C(=O)N2CCCC2)c(C)c1
InChIInChI=1S/C17H25NO3S/c1-12-9-13(2)16(14(3)10-12)11-22(20,21)15(4)17(19)18-7-5-6-8-18/h9-10,15H,5-8,11H2,1-4H3/t15-/m0/s1
InChIKeyGROUEVONWDTLMI-HNNXBMFYSA-N
XLogP2.54
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-methylbenzyl)sulfonyl]-N-(3-pyrrolidin-1-ylpropyl)propanamide
CID 3239891
3-[(4-methylbenzyl)sulfonyl]-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 3245867
2-[(2,5-dimethylphenyl)methylsulfonyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 40167669
N-butan-2-yl-2-[(2,5-dimethylphenyl)methylsulfonyl]acetamide
CID 42961370
4-[(2,5-Dimethylphenyl)methylsulfonylmethyl]-1-methylpyridin-2-one
CID 56814514
1-[3-(3-Fluorophenyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one
CID 56826943
1-[2-(2,3-Dimethylphenyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one
CID 71990759
N-cyclopropyl-N-[(3,4-dimethylphenyl)methyl]-2-methylsulfonylpropanamide
CID 72004135
3-[(2-methylphenyl)methylsulfonyl]-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 4142948
N-butyl-3-[(2-methylphenyl)methylsulfonyl]propanamide
CID 4177491
N-(cyclopropylmethyl)-2-[(2,5-dimethylphenyl)methylsulfonyl]acetamide
CID 40167713
2-[(2,5-dimethylphenyl)methylsulfonyl]-N-methylpropanamide
CID 45891743

Frequently Asked Questions

What is the IUPAC name of (2S)-1-pyrrolidin-1-yl-2-[(2,4,6-trimethylphenyl)methylsulfonyl]propan-1-one?
The IUPAC name of (2S)-1-pyrrolidin-1-yl-2-[(2,4,6-trimethylphenyl)methylsulfonyl]propan-1-one (CID 95181962) is (2S)-1-pyrrolidin-1-yl-2-[(2,4,6-trimethylphenyl)methylsulfonyl]propan-1-one.
What is the SMILES notation for (2S)-1-pyrrolidin-1-yl-2-[(2,4,6-trimethylphenyl)methylsulfonyl]propan-1-one?
The canonical SMILES for (2S)-1-pyrrolidin-1-yl-2-[(2,4,6-trimethylphenyl)methylsulfonyl]propan-1-one is Cc1cc(C)c(CS(=O)(=O)[C@@H](C)C(=O)N2CCCC2)c(C)c1.
What is the InChIKey of (2S)-1-pyrrolidin-1-yl-2-[(2,4,6-trimethylphenyl)methylsulfonyl]propan-1-one?
The InChIKey is GROUEVONWDTLMI-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H25NO3S/c1-12-9-13(2)16(14(3)10-12)11-22(20,21)15(4)17(19)18-7-5-6-8-18/h9-10,15H,5-8,11H2,1-4H3/t15-/m0/s1.
What are the key properties of (2S)-1-pyrrolidin-1-yl-2-[(2,4,6-trimethylphenyl)methylsulfonyl]propan-1-one?
(2S)-1-pyrrolidin-1-yl-2-[(2,4,6-trimethylphenyl)methylsulfonyl]propan-1-one has a molecular weight of 323.46 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-pyrrolidin-1-yl-2-[(2,4,6-trimethylphenyl)methylsulfonyl]propan-1-one is sourced from PubChem (CID 95181962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).