2-[2-methoxyethyl-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylamino]-N-(3-methylphenyl)acetamide

C22H29N3O6S2 — CID 649537

IUPAC2-[2-methoxyethyl-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylamino]-N-(3-methylphenyl)acetamide
SMILESCOCCN(CC(=O)Nc1cccc(C)c1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C22H29N3O6S2/c1-18-6-5-7-19(16-18)23-22(26)17-25(14-15-31-2)33(29,30)21-10-8-20(9-11-21)32(27,28)24-12-3-4-13-24/h5-11,16H,3-4,12-15,17H2,1-2H3,(H,23,26)
InChIKeyRRHCTLWADYCEPZ-UHFFFAOYSA-N
MW495.62 g/mol
LogP2.06
Rot. Bonds10

About 2-[2-methoxyethyl-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylamino]-N-(3-methylphenyl)acetamide

2-[2-methoxyethyl-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylamino]-N-(3-methylphenyl)acetamide (PubChem CID 649537) has the molecular formula C22H29N3O6S2 and a molecular weight of 495.62 g/mol. Its IUPAC name is 2-[2-methoxyethyl-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylamino]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-methoxyethyl-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylamino]-N-(3-methylphenyl)acetamide
PubChem CID649537
Molecular FormulaC22H29N3O6S2
Molecular Weight495.62 g/mol
Exact Mass495.15
IUPAC Name2-[2-methoxyethyl-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylamino]-N-(3-methylphenyl)acetamide
SMILESCOCCN(CC(=O)Nc1cccc(C)c1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C22H29N3O6S2/c1-18-6-5-7-19(16-18)23-22(26)17-25(14-15-31-2)33(29,30)21-10-8-20(9-11-21)32(27,28)24-12-3-4-13-24/h5-11,16H,3-4,12-15,17H2,1-2H3,(H,23,26)
InChIKeyRRHCTLWADYCEPZ-UHFFFAOYSA-N
XLogP2.06
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxyethyl-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylamino]-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[2-methoxyethyl-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylamino]-N-(3-methylphenyl)acetamide (CID 649537) is 2-[2-methoxyethyl-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylamino]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-methoxyethyl-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylamino]-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[2-methoxyethyl-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylamino]-N-(3-methylphenyl)acetamide is COCCN(CC(=O)Nc1cccc(C)c1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of 2-[2-methoxyethyl-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylamino]-N-(3-methylphenyl)acetamide?
The InChIKey is RRHCTLWADYCEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O6S2/c1-18-6-5-7-19(16-18)23-22(26)17-25(14-15-31-2)33(29,30)21-10-8-20(9-11-21)32(27,28)24-12-3-4-13-24/h5-11,16H,3-4,12-15,17H2,1-2H3,(H,23,26).
What are the key properties of 2-[2-methoxyethyl-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylamino]-N-(3-methylphenyl)acetamide?
2-[2-methoxyethyl-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylamino]-N-(3-methylphenyl)acetamide has a molecular weight of 495.62 g/mol, XLogP of 2.06, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxyethyl-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylamino]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 649537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).