(2S)-2-[(4-methoxyphenyl)sulfonylmethyl]pyrrolidine

C12H17NO3S — CID 42263004

IUPAC(2S)-2-[(4-methoxyphenyl)sulfonylmethyl]pyrrolidine
SMILESCOc1ccc(S(=O)(=O)C[C@@H]2CCCN2)cc1
InChIInChI=1S/C12H17NO3S/c1-16-11-4-6-12(7-5-11)17(14,15)9-10-3-2-8-13-10/h4-7,10,13H,2-3,8-9H2,1H3/t10-/m0/s1
InChIKeyXEVBLIOJONIMID-JTQLQIEISA-N
MW255.34 g/mol
LogP1.22
Rot. Bonds4

About (2S)-2-[(4-methoxyphenyl)sulfonylmethyl]pyrrolidine

(2S)-2-[(4-methoxyphenyl)sulfonylmethyl]pyrrolidine (PubChem CID 42263004) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is (2S)-2-[(4-methoxyphenyl)sulfonylmethyl]pyrrolidine.

Molecular Properties

Compound Name(2S)-2-[(4-methoxyphenyl)sulfonylmethyl]pyrrolidine
PubChem CID42263004
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name(2S)-2-[(4-methoxyphenyl)sulfonylmethyl]pyrrolidine
SMILESCOc1ccc(S(=O)(=O)C[C@@H]2CCCN2)cc1
InChIInChI=1S/C12H17NO3S/c1-16-11-4-6-12(7-5-11)17(14,15)9-10-3-2-8-13-10/h4-7,10,13H,2-3,8-9H2,1H3/t10-/m0/s1
InChIKeyXEVBLIOJONIMID-JTQLQIEISA-N
XLogP1.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(4-chlorophenyl)sulfonylmethyl]pyrrolidine
CID 42263000
4-(pyrrolidin-2-ylmethylsulfonyl)phenol
CID 84702717
(2R)-2-[(4-chlorophenyl)sulfonylmethyl]pyrrolidine
CID 86310736
3-(4-methoxyphenyl)sulfonyl-2-methyl-N-(pyrrolidin-2-ylmethyl)propanamide
CID 119510894
4-(4-methoxyphenoxy)-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 119974273
(2R)-2-[(4-bromophenyl)sulfonylmethyl]piperidine
CID 97301336
2-[2-(4-methoxyphenyl)ethylsulfonylmethyl]piperidine
CID 115071228
N-(4-methoxyphenyl)-2-pyrrolidin-2-ylethanesulfonamide
CID 115071361
N-[2-(3-methoxyphenyl)ethyl]-1-pyrrolidin-2-ylmethanesulfonamide
CID 107855920
2-[[4-(4-methoxyphenyl)phenyl]methyl]pyrrolidine
CID 82341654
2-[(4-fluorophenyl)sulfonylmethyl]azetidine
CID 115071066
2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-(pyrrolidin-2-ylmethyl)butanamide
CID 119513298

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methoxyphenyl)sulfonylmethyl]pyrrolidine?
The IUPAC name of (2S)-2-[(4-methoxyphenyl)sulfonylmethyl]pyrrolidine (CID 42263004) is (2S)-2-[(4-methoxyphenyl)sulfonylmethyl]pyrrolidine.
What is the SMILES notation for (2S)-2-[(4-methoxyphenyl)sulfonylmethyl]pyrrolidine?
The canonical SMILES for (2S)-2-[(4-methoxyphenyl)sulfonylmethyl]pyrrolidine is COc1ccc(S(=O)(=O)C[C@@H]2CCCN2)cc1.
What is the InChIKey of (2S)-2-[(4-methoxyphenyl)sulfonylmethyl]pyrrolidine?
The InChIKey is XEVBLIOJONIMID-JTQLQIEISA-N. The full InChI is InChI=1S/C12H17NO3S/c1-16-11-4-6-12(7-5-11)17(14,15)9-10-3-2-8-13-10/h4-7,10,13H,2-3,8-9H2,1H3/t10-/m0/s1.
What are the key properties of (2S)-2-[(4-methoxyphenyl)sulfonylmethyl]pyrrolidine?
(2S)-2-[(4-methoxyphenyl)sulfonylmethyl]pyrrolidine has a molecular weight of 255.34 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methoxyphenyl)sulfonylmethyl]pyrrolidine is sourced from PubChem (CID 42263004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).