N-ethyl-N-[(4-methoxyphenyl)methyl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide

C20H26N2O4S2 — CID 78853287

IUPACN-ethyl-N-[(4-methoxyphenyl)methyl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
SMILESCCN(Cc1ccc(OC)cc1)C(=O)C1CCCN1S(=O)(=O)c1ccc(C)s1
InChIInChI=1S/C20H26N2O4S2/c1-4-21(14-16-8-10-17(26-3)11-9-16)20(23)18-6-5-13-22(18)28(24,25)19-12-7-15(2)27-19/h7-12,18H,4-6,13-14H2,1-3H3
InChIKeyQCFRKRSHNSSKDS-UHFFFAOYSA-N
MW422.57 g/mol
LogP3.27
Rot. Bonds7

About N-ethyl-N-[(4-methoxyphenyl)methyl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide

N-ethyl-N-[(4-methoxyphenyl)methyl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 78853287) has the molecular formula C20H26N2O4S2 and a molecular weight of 422.57 g/mol. Its IUPAC name is N-ethyl-N-[(4-methoxyphenyl)methyl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-[(4-methoxyphenyl)methyl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
PubChem CID78853287
Molecular FormulaC20H26N2O4S2
Molecular Weight422.57 g/mol
Exact Mass422.13
IUPAC NameN-ethyl-N-[(4-methoxyphenyl)methyl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
SMILESCCN(Cc1ccc(OC)cc1)C(=O)C1CCCN1S(=O)(=O)c1ccc(C)s1
InChIInChI=1S/C20H26N2O4S2/c1-4-21(14-16-8-10-17(26-3)11-9-16)20(23)18-6-5-13-22(18)28(24,25)19-12-7-15(2)27-19/h7-12,18H,4-6,13-14H2,1-3H3
InChIKeyQCFRKRSHNSSKDS-UHFFFAOYSA-N
XLogP3.27
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[(4-methoxyphenyl)methyl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-ethyl-N-[(4-methoxyphenyl)methyl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide (CID 78853287) is N-ethyl-N-[(4-methoxyphenyl)methyl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-ethyl-N-[(4-methoxyphenyl)methyl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-ethyl-N-[(4-methoxyphenyl)methyl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide is CCN(Cc1ccc(OC)cc1)C(=O)C1CCCN1S(=O)(=O)c1ccc(C)s1.
What is the InChIKey of N-ethyl-N-[(4-methoxyphenyl)methyl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is QCFRKRSHNSSKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S2/c1-4-21(14-16-8-10-17(26-3)11-9-16)20(23)18-6-5-13-22(18)28(24,25)19-12-7-15(2)27-19/h7-12,18H,4-6,13-14H2,1-3H3.
What are the key properties of N-ethyl-N-[(4-methoxyphenyl)methyl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide?
N-ethyl-N-[(4-methoxyphenyl)methyl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 422.57 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[(4-methoxyphenyl)methyl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 78853287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).