3-acetamido-N-[5-[(4-chlorophenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]propanamide

C21H25ClN4O4S — CID 3637241

IUPAC3-acetamido-N-[5-[(4-chlorophenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]propanamide
SMILESCC(=O)NCCC(=O)Nc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1N1CCCC1
InChIInChI=1S/C21H25ClN4O4S/c1-15(27)23-11-10-21(28)24-19-14-18(8-9-20(19)26-12-2-3-13-26)31(29,30)25-17-6-4-16(22)5-7-17/h4-9,14,25H,2-3,10-13H2,1H3,(H,23,27)(H,24,28)
InChIKeyAGPHWJKFIXJWKB-UHFFFAOYSA-N
MW464.98 g/mol
LogP3.21
Rot. Bonds8

About 3-acetamido-N-[5-[(4-chlorophenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]propanamide

3-acetamido-N-[5-[(4-chlorophenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]propanamide (PubChem CID 3637241) has the molecular formula C21H25ClN4O4S and a molecular weight of 464.98 g/mol. Its IUPAC name is 3-acetamido-N-[5-[(4-chlorophenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]propanamide.

Molecular Properties

Compound Name3-acetamido-N-[5-[(4-chlorophenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]propanamide
PubChem CID3637241
Molecular FormulaC21H25ClN4O4S
Molecular Weight464.98 g/mol
Exact Mass464.13
IUPAC Name3-acetamido-N-[5-[(4-chlorophenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]propanamide
SMILESCC(=O)NCCC(=O)Nc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1N1CCCC1
InChIInChI=1S/C21H25ClN4O4S/c1-15(27)23-11-10-21(28)24-19-14-18(8-9-20(19)26-12-2-3-13-26)31(29,30)25-17-6-4-16(22)5-7-17/h4-9,14,25H,2-3,10-13H2,1H3,(H,23,27)(H,24,28)
InChIKeyAGPHWJKFIXJWKB-UHFFFAOYSA-N
XLogP3.21
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.98
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[5-[(4-chlorophenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]propanamide?
The IUPAC name of 3-acetamido-N-[5-[(4-chlorophenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]propanamide (CID 3637241) is 3-acetamido-N-[5-[(4-chlorophenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]propanamide.
What is the SMILES notation for 3-acetamido-N-[5-[(4-chlorophenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]propanamide?
The canonical SMILES for 3-acetamido-N-[5-[(4-chlorophenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]propanamide is CC(=O)NCCC(=O)Nc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1N1CCCC1.
What is the InChIKey of 3-acetamido-N-[5-[(4-chlorophenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]propanamide?
The InChIKey is AGPHWJKFIXJWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O4S/c1-15(27)23-11-10-21(28)24-19-14-18(8-9-20(19)26-12-2-3-13-26)31(29,30)25-17-6-4-16(22)5-7-17/h4-9,14,25H,2-3,10-13H2,1H3,(H,23,27)(H,24,28).
What are the key properties of 3-acetamido-N-[5-[(4-chlorophenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]propanamide?
3-acetamido-N-[5-[(4-chlorophenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]propanamide has a molecular weight of 464.98 g/mol, XLogP of 3.21, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[5-[(4-chlorophenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]propanamide is sourced from PubChem (CID 3637241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).