(2S)-1-[(3-methylphenyl)methylsulfonyl]pyrrolidine-2-carboxamide

C13H18N2O3S — CID 110867520

IUPAC(2S)-1-[(3-methylphenyl)methylsulfonyl]pyrrolidine-2-carboxamide
SMILESCc1cccc(CS(=O)(=O)N2CCC[C@H]2C(N)=O)c1
InChIInChI=1S/C13H18N2O3S/c1-10-4-2-5-11(8-10)9-19(17,18)15-7-3-6-12(15)13(14)16/h2,4-5,8,12H,3,6-7,9H2,1H3,(H2,14,16)/t12-/m0/s1
InChIKeyDOYRMSIBUBPYRF-LBPRGKRZSA-N
MW282.36 g/mol
LogP0.77
Rot. Bonds4

About (2S)-1-[(3-methylphenyl)methylsulfonyl]pyrrolidine-2-carboxamide

(2S)-1-[(3-methylphenyl)methylsulfonyl]pyrrolidine-2-carboxamide (PubChem CID 110867520) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is (2S)-1-[(3-methylphenyl)methylsulfonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(3-methylphenyl)methylsulfonyl]pyrrolidine-2-carboxamide
PubChem CID110867520
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name(2S)-1-[(3-methylphenyl)methylsulfonyl]pyrrolidine-2-carboxamide
SMILESCc1cccc(CS(=O)(=O)N2CCC[C@H]2C(N)=O)c1
InChIInChI=1S/C13H18N2O3S/c1-10-4-2-5-11(8-10)9-19(17,18)15-7-3-6-12(15)13(14)16/h2,4-5,8,12H,3,6-7,9H2,1H3,(H2,14,16)/t12-/m0/s1
InChIKeyDOYRMSIBUBPYRF-LBPRGKRZSA-N
XLogP0.77
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1-[(3-methylphenyl)methylsulfonyl]pyrrolidin-2-yl]methanamine
CID 124695078
2-cyclopropyl-1-[(3-methylphenyl)methylsulfonyl]pyrrolidine
CID 110871848
(2S)-1-benzylsulfonylpyrrolidine-2-carboxylic acid
CID 10199278
1-[(3-methylphenyl)methylsulfonyl]piperidin-3-amine;hydrochloride
CID 119959520
1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxylic acid
CID 91671442
1-[(3-aminophenyl)methylsulfonyl]-N-methylpiperidine-2-carboxamide
CID 61112035
1-[(3-chlorophenyl)methylsulfonyl]piperidine-2-carboxylic acid
CID 122070195
1-(3-methylphenyl)pyrrolidine-2-carboxamide
CID 15157503
3-[1-[[3-(aminomethyl)phenyl]methylsulfonyl]pyrrolidin-2-yl]propan-1-ol
CID 62480272
(1-benzylsulfonylpyrrolidin-2-yl)-(3,4-dimethylphenyl)methanone
CID 110601798
1-ethylsulfonyl-4-[(3-methylphenyl)methylsulfonyl]piperazine
CID 110819012
1-(2-amino-4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 43258628

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3-methylphenyl)methylsulfonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(3-methylphenyl)methylsulfonyl]pyrrolidine-2-carboxamide (CID 110867520) is (2S)-1-[(3-methylphenyl)methylsulfonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(3-methylphenyl)methylsulfonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(3-methylphenyl)methylsulfonyl]pyrrolidine-2-carboxamide is Cc1cccc(CS(=O)(=O)N2CCC[C@H]2C(N)=O)c1.
What is the InChIKey of (2S)-1-[(3-methylphenyl)methylsulfonyl]pyrrolidine-2-carboxamide?
The InChIKey is DOYRMSIBUBPYRF-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-10-4-2-5-11(8-10)9-19(17,18)15-7-3-6-12(15)13(14)16/h2,4-5,8,12H,3,6-7,9H2,1H3,(H2,14,16)/t12-/m0/s1.
What are the key properties of (2S)-1-[(3-methylphenyl)methylsulfonyl]pyrrolidine-2-carboxamide?
(2S)-1-[(3-methylphenyl)methylsulfonyl]pyrrolidine-2-carboxamide has a molecular weight of 282.36 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3-methylphenyl)methylsulfonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 110867520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).