2-[(3R)-1-[3-(N-(2,4-dimethylphenyl)sulfonyl-4-methoxyanilino)propanoyl]pyrrolidin-3-yl]-N-methylacetamide

C25H33N3O5S — CID 166434584

IUPAC2-[(3R)-1-[3-(N-(2,4-dimethylphenyl)sulfonyl-4-methoxyanilino)propanoyl]pyrrolidin-3-yl]-N-methylacetamide
SMILESCNC(=O)C[C@H]1CCN(C(=O)CCN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(C)cc2C)C1
InChIInChI=1S/C25H33N3O5S/c1-18-5-10-23(19(2)15-18)34(31,32)28(21-6-8-22(33-4)9-7-21)14-12-25(30)27-13-11-20(17-27)16-24(29)26-3/h5-10,15,20H,11-14,16-17H2,1-4H3,(H,26,29)/t20-/m1/s1
InChIKeySJCMIDLZBUHLCX-HXUWFJFHSA-N
MW487.62 g/mol
LogP2.88
Rot. Bonds9

About 2-[(3R)-1-[3-(N-(2,4-dimethylphenyl)sulfonyl-4-methoxyanilino)propanoyl]pyrrolidin-3-yl]-N-methylacetamide

2-[(3R)-1-[3-(N-(2,4-dimethylphenyl)sulfonyl-4-methoxyanilino)propanoyl]pyrrolidin-3-yl]-N-methylacetamide (PubChem CID 166434584) has the molecular formula C25H33N3O5S and a molecular weight of 487.62 g/mol. Its IUPAC name is 2-[(3R)-1-[3-(N-(2,4-dimethylphenyl)sulfonyl-4-methoxyanilino)propanoyl]pyrrolidin-3-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(3R)-1-[3-(N-(2,4-dimethylphenyl)sulfonyl-4-methoxyanilino)propanoyl]pyrrolidin-3-yl]-N-methylacetamide
PubChem CID166434584
Molecular FormulaC25H33N3O5S
Molecular Weight487.62 g/mol
Exact Mass487.21
IUPAC Name2-[(3R)-1-[3-(N-(2,4-dimethylphenyl)sulfonyl-4-methoxyanilino)propanoyl]pyrrolidin-3-yl]-N-methylacetamide
SMILESCNC(=O)C[C@H]1CCN(C(=O)CCN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(C)cc2C)C1
InChIInChI=1S/C25H33N3O5S/c1-18-5-10-23(19(2)15-18)34(31,32)28(21-6-8-22(33-4)9-7-21)14-12-25(30)27-13-11-20(17-27)16-24(29)26-3/h5-10,15,20H,11-14,16-17H2,1-4H3,(H,26,29)/t20-/m1/s1
InChIKeySJCMIDLZBUHLCX-HXUWFJFHSA-N
XLogP2.88
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.62
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[4-(4-bromo-2-fluorophenyl)piperidin-1-yl]-3-oxopropyl]-N-(4-methoxyphenyl)-2,4-dimethylbenzenesulfonamide
CID 166353296
3-(N-(2,4-dimethylphenyl)sulfonyl-4-methoxyanilino)-N-prop-2-enylpropanamide
CID 29435894
3-(N-(2,4-dimethylphenyl)sulfonyl-4-methoxyanilino)-N-(furan-2-ylmethyl)propanamide
CID 34238896
N-(4-methoxyphenyl)-3,4-dimethyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 18108554
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-(N-(2,4-dimethylphenyl)sulfonyl-4-methoxyanilino)propanamide
CID 55332200
N-[[3,5-dimethyl-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-(N-(2,4-dimethylphenyl)sulfonyl-4-methoxyanilino)-N-ethylpropanamide
CID 166352873
N-cyclopentyl-2,4-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 50776085
N-(4-methoxyphenyl)-2,4-dimethyl-N-[[4-(morpholin-4-ylmethyl)thiophen-2-yl]methyl]benzenesulfonamide
CID 20934635
N-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-N-(4-methoxyphenyl)-3,4-dimethylbenzenesulfonamide
CID 30454912
[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
CID 25162159
4-chloro-N-[3-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-3-oxopropyl]-N-(3,5-dimethylphenyl)benzenesulfonamide
CID 166345576
N-[(1-acetylpiperidin-4-yl)methyl]-2,4-dimethylbenzenesulfonamide
CID 110736222

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[3-(N-(2,4-dimethylphenyl)sulfonyl-4-methoxyanilino)propanoyl]pyrrolidin-3-yl]-N-methylacetamide?
The IUPAC name of 2-[(3R)-1-[3-(N-(2,4-dimethylphenyl)sulfonyl-4-methoxyanilino)propanoyl]pyrrolidin-3-yl]-N-methylacetamide (CID 166434584) is 2-[(3R)-1-[3-(N-(2,4-dimethylphenyl)sulfonyl-4-methoxyanilino)propanoyl]pyrrolidin-3-yl]-N-methylacetamide.
What is the SMILES notation for 2-[(3R)-1-[3-(N-(2,4-dimethylphenyl)sulfonyl-4-methoxyanilino)propanoyl]pyrrolidin-3-yl]-N-methylacetamide?
The canonical SMILES for 2-[(3R)-1-[3-(N-(2,4-dimethylphenyl)sulfonyl-4-methoxyanilino)propanoyl]pyrrolidin-3-yl]-N-methylacetamide is CNC(=O)C[C@H]1CCN(C(=O)CCN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(C)cc2C)C1.
What is the InChIKey of 2-[(3R)-1-[3-(N-(2,4-dimethylphenyl)sulfonyl-4-methoxyanilino)propanoyl]pyrrolidin-3-yl]-N-methylacetamide?
The InChIKey is SJCMIDLZBUHLCX-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H33N3O5S/c1-18-5-10-23(19(2)15-18)34(31,32)28(21-6-8-22(33-4)9-7-21)14-12-25(30)27-13-11-20(17-27)16-24(29)26-3/h5-10,15,20H,11-14,16-17H2,1-4H3,(H,26,29)/t20-/m1/s1.
What are the key properties of 2-[(3R)-1-[3-(N-(2,4-dimethylphenyl)sulfonyl-4-methoxyanilino)propanoyl]pyrrolidin-3-yl]-N-methylacetamide?
2-[(3R)-1-[3-(N-(2,4-dimethylphenyl)sulfonyl-4-methoxyanilino)propanoyl]pyrrolidin-3-yl]-N-methylacetamide has a molecular weight of 487.62 g/mol, XLogP of 2.88, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-[3-(N-(2,4-dimethylphenyl)sulfonyl-4-methoxyanilino)propanoyl]pyrrolidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 166434584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).