N-methyl-2-(4-methylsulfonylphenyl)-N-[1-(3-phenylmethoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide

C29H34N2O4S — CID 18789838

IUPACN-methyl-2-(4-methylsulfonylphenyl)-N-[1-(3-phenylmethoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide
SMILESCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C(CN1CCCC1)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C29H34N2O4S/c1-30(29(32)19-23-13-15-27(16-14-23)36(2,33)34)28(21-31-17-6-7-18-31)25-11-8-12-26(20-25)35-22-24-9-4-3-5-10-24/h3-5,8-16,20,28H,6-7,17-19,21-22H2,1-2H3
InChIKeyWVIMEJZNRQQYGH-UHFFFAOYSA-N
MW506.67 g/mol
LogP4.51
Rot. Bonds10

About N-methyl-2-(4-methylsulfonylphenyl)-N-[1-(3-phenylmethoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide

N-methyl-2-(4-methylsulfonylphenyl)-N-[1-(3-phenylmethoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide (PubChem CID 18789838) has the molecular formula C29H34N2O4S and a molecular weight of 506.67 g/mol. Its IUPAC name is N-methyl-2-(4-methylsulfonylphenyl)-N-[1-(3-phenylmethoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide.

Molecular Properties

Compound NameN-methyl-2-(4-methylsulfonylphenyl)-N-[1-(3-phenylmethoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide
PubChem CID18789838
Molecular FormulaC29H34N2O4S
Molecular Weight506.67 g/mol
Exact Mass506.22
IUPAC NameN-methyl-2-(4-methylsulfonylphenyl)-N-[1-(3-phenylmethoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide
SMILESCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C(CN1CCCC1)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C29H34N2O4S/c1-30(29(32)19-23-13-15-27(16-14-23)36(2,33)34)28(21-31-17-6-7-18-31)25-11-8-12-26(20-25)35-22-24-9-4-3-5-10-24/h3-5,8-16,20,28H,6-7,17-19,21-22H2,1-2H3
InChIKeyWVIMEJZNRQQYGH-UHFFFAOYSA-N
XLogP4.51
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.67
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(4-methylsulfonylphenyl)-N-[1-(3-phenylmethoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide?
The IUPAC name of N-methyl-2-(4-methylsulfonylphenyl)-N-[1-(3-phenylmethoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide (CID 18789838) is N-methyl-2-(4-methylsulfonylphenyl)-N-[1-(3-phenylmethoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide.
What is the SMILES notation for N-methyl-2-(4-methylsulfonylphenyl)-N-[1-(3-phenylmethoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide?
The canonical SMILES for N-methyl-2-(4-methylsulfonylphenyl)-N-[1-(3-phenylmethoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide is CN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C(CN1CCCC1)c1cccc(OCc2ccccc2)c1.
What is the InChIKey of N-methyl-2-(4-methylsulfonylphenyl)-N-[1-(3-phenylmethoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide?
The InChIKey is WVIMEJZNRQQYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O4S/c1-30(29(32)19-23-13-15-27(16-14-23)36(2,33)34)28(21-31-17-6-7-18-31)25-11-8-12-26(20-25)35-22-24-9-4-3-5-10-24/h3-5,8-16,20,28H,6-7,17-19,21-22H2,1-2H3.
What are the key properties of N-methyl-2-(4-methylsulfonylphenyl)-N-[1-(3-phenylmethoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide?
N-methyl-2-(4-methylsulfonylphenyl)-N-[1-(3-phenylmethoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide has a molecular weight of 506.67 g/mol, XLogP of 4.51, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(4-methylsulfonylphenyl)-N-[1-(3-phenylmethoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide is sourced from PubChem (CID 18789838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).