N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide

C23H31N3O4S — CID 4877419

IUPACN-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
SMILESCOc1ccc(C(CNC(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)N2CCCC2)cc1
InChIInChI=1S/C23H31N3O4S/c1-18-6-12-21(13-7-18)31(28,29)25(2)17-23(27)24-16-22(26-14-4-5-15-26)19-8-10-20(30-3)11-9-19/h6-13,22H,4-5,14-17H2,1-3H3,(H,24,27)
InChIKeyJDAHAPKVRGGYQN-UHFFFAOYSA-N
MW445.59 g/mol
LogP2.58
Rot. Bonds9

About N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide

N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide (PubChem CID 4877419) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
PubChem CID4877419
Molecular FormulaC23H31N3O4S
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC NameN-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
SMILESCOc1ccc(C(CNC(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)N2CCCC2)cc1
InChIInChI=1S/C23H31N3O4S/c1-18-6-12-21(13-7-18)31(28,29)25(2)17-23(27)24-16-22(26-14-4-5-15-26)19-8-10-20(30-3)11-9-19/h6-13,22H,4-5,14-17H2,1-3H3,(H,24,27)
InChIKeyJDAHAPKVRGGYQN-UHFFFAOYSA-N
XLogP2.58
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide?
The IUPAC name of N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide (CID 4877419) is N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide.
What is the SMILES notation for N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide?
The canonical SMILES for N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide is COc1ccc(C(CNC(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)N2CCCC2)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide?
The InChIKey is JDAHAPKVRGGYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4S/c1-18-6-12-21(13-7-18)31(28,29)25(2)17-23(27)24-16-22(26-14-4-5-15-26)19-8-10-20(30-3)11-9-19/h6-13,22H,4-5,14-17H2,1-3H3,(H,24,27).
What are the key properties of N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide?
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide has a molecular weight of 445.59 g/mol, XLogP of 2.58, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide is sourced from PubChem (CID 4877419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).