(2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide

C22H28N4O4S — CID 55938757

IUPAC(2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCC2CCN(c3ccccc3)C2)cc1
InChIInChI=1S/C22H28N4O4S/c1-16(25-31(29,30)21-10-8-19(9-11-21)24-17(2)27)22(28)23-14-18-12-13-26(15-18)20-6-4-3-5-7-20/h3-11,16,18,25H,12-15H2,1-2H3,(H,23,28)(H,24,27)/t16-,18?/m0/s1
InChIKeyGHEIKBMJONDDHG-ATNAJCNCSA-N
MW444.56 g/mol
LogP1.95
Rot. Bonds8

About (2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide

(2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide (PubChem CID 55938757) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is (2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide
PubChem CID55938757
Molecular FormulaC22H28N4O4S
Molecular Weight444.56 g/mol
Exact Mass444.18
IUPAC Name(2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCC2CCN(c3ccccc3)C2)cc1
InChIInChI=1S/C22H28N4O4S/c1-16(25-31(29,30)21-10-8-19(9-11-21)24-17(2)27)22(28)23-14-18-12-13-26(15-18)20-6-4-3-5-7-20/h3-11,16,18,25H,12-15H2,1-2H3,(H,23,28)(H,24,27)/t16-,18?/m0/s1
InChIKeyGHEIKBMJONDDHG-ATNAJCNCSA-N
XLogP1.95
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[2-(4-phenylpiperazin-1-yl)ethyl]propanamide
CID 38810187
2-methylsulfonyl-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide
CID 51082052
(2S)-2-methylsulfonyl-N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]propanamide
CID 94166556
N-(4-acetamidophenyl)-2-(benzenesulfonamido)propanamide
CID 4240198
N-[(1-phenylpyrrolidin-3-yl)methyl]-4-(phenylsulfamoyl)benzamide
CID 46403235
(2R)-2-[(4-acetamidophenyl)sulfonylamino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 26003292
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-(2-morpholin-4-ylethyl)propanamide
CID 24619756
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-(2-phenylbutyl)propanamide
CID 24513086
2-[(4-acetamidophenyl)sulfonylamino]-N-(1-amino-2-cyclopropylpropan-2-yl)propanamide
CID 119574894
1-[2-[(4-acetamidophenyl)sulfonylamino]propanoyl]pyrrolidine-3-carboxylic acid
CID 119354774
4-(methanesulfonamido)-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide
CID 47026976
1-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]urea
CID 20827758

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide?
The IUPAC name of (2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide (CID 55938757) is (2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide.
What is the SMILES notation for (2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide?
The canonical SMILES for (2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide is CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCC2CCN(c3ccccc3)C2)cc1.
What is the InChIKey of (2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide?
The InChIKey is GHEIKBMJONDDHG-ATNAJCNCSA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-16(25-31(29,30)21-10-8-19(9-11-21)24-17(2)27)22(28)23-14-18-12-13-26(15-18)20-6-4-3-5-7-20/h3-11,16,18,25H,12-15H2,1-2H3,(H,23,28)(H,24,27)/t16-,18?/m0/s1.
What are the key properties of (2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide?
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide has a molecular weight of 444.56 g/mol, XLogP of 1.95, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide is sourced from PubChem (CID 55938757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).