N-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-methylsulfonylbenzamide

C16H24N2O4S — CID 95271489

IUPACN-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-methylsulfonylbenzamide
SMILESCOCCN1CCC[C@H]1CNC(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C16H24N2O4S/c1-22-10-9-18-8-4-6-14(18)12-17-16(19)13-5-3-7-15(11-13)23(2,20)21/h3,5,7,11,14H,4,6,8-10,12H2,1-2H3,(H,17,19)/t14-/m0/s1
InChIKeyGAPFEKZZTHIVMN-AWEZNQCLSA-N
MW340.44 g/mol
LogP0.93
Rot. Bonds7

About N-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-methylsulfonylbenzamide

N-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-methylsulfonylbenzamide (PubChem CID 95271489) has the molecular formula C16H24N2O4S and a molecular weight of 340.44 g/mol. Its IUPAC name is N-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-methylsulfonylbenzamide
PubChem CID95271489
Molecular FormulaC16H24N2O4S
Molecular Weight340.44 g/mol
Exact Mass340.15
IUPAC NameN-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-methylsulfonylbenzamide
SMILESCOCCN1CCC[C@H]1CNC(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C16H24N2O4S/c1-22-10-9-18-8-4-6-14(18)12-17-16(19)13-5-3-7-15(11-13)23(2,20)21/h3,5,7,11,14H,4,6,8-10,12H2,1-2H3,(H,17,19)/t14-/m0/s1
InChIKeyGAPFEKZZTHIVMN-AWEZNQCLSA-N
XLogP0.93
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-methylsulfonylbenzamide?
The IUPAC name of N-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-methylsulfonylbenzamide (CID 95271489) is N-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-methylsulfonylbenzamide.
What is the SMILES notation for N-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-methylsulfonylbenzamide?
The canonical SMILES for N-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-methylsulfonylbenzamide is COCCN1CCC[C@H]1CNC(=O)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of N-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-methylsulfonylbenzamide?
The InChIKey is GAPFEKZZTHIVMN-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H24N2O4S/c1-22-10-9-18-8-4-6-14(18)12-17-16(19)13-5-3-7-15(11-13)23(2,20)21/h3,5,7,11,14H,4,6,8-10,12H2,1-2H3,(H,17,19)/t14-/m0/s1.
What are the key properties of N-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-methylsulfonylbenzamide?
N-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-methylsulfonylbenzamide has a molecular weight of 340.44 g/mol, XLogP of 0.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-methylsulfonylbenzamide is sourced from PubChem (CID 95271489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).