[4-(methanesulfonamido)phenyl]methyl (2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylate

C21H24N2O5S — CID 146496858

IUPAC[4-(methanesulfonamido)phenyl]methyl (2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylate
SMILESCc1ccc(CN2C(=O)CC[C@H]2C(=O)OCc2ccc(NS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C21H24N2O5S/c1-15-3-5-16(6-4-15)13-23-19(11-12-20(23)24)21(25)28-14-17-7-9-18(10-8-17)22-29(2,26)27/h3-10,19,22H,11-14H2,1-2H3/t19-/m0/s1
InChIKeyYTZIBIXPJWHKAE-IBGZPJMESA-N
MW416.50 g/mol
LogP2.60
Rot. Bonds7

About [4-(methanesulfonamido)phenyl]methyl (2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylate

[4-(methanesulfonamido)phenyl]methyl (2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylate (PubChem CID 146496858) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is [4-(methanesulfonamido)phenyl]methyl (2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[4-(methanesulfonamido)phenyl]methyl (2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylate
PubChem CID146496858
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name[4-(methanesulfonamido)phenyl]methyl (2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylate
SMILESCc1ccc(CN2C(=O)CC[C@H]2C(=O)OCc2ccc(NS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C21H24N2O5S/c1-15-3-5-16(6-4-15)13-23-19(11-12-20(23)24)21(25)28-14-17-7-9-18(10-8-17)22-29(2,26)27/h3-10,19,22H,11-14H2,1-2H3/t19-/m0/s1
InChIKeyYTZIBIXPJWHKAE-IBGZPJMESA-N
XLogP2.60
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N'-[[4-(methanesulfonamido)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide
CID 151925767
2-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methylsulfonylacetamide
CID 166541670
(2R)-1-[(4-methylphenyl)methyl]-5-oxo-N-prop-2-enylsulfonylpyrrolidine-2-carboxamide
CID 124514016
(2S)-2-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid
CID 119238214
(2S)-N'-[(4-hydroxyphenyl)methyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide
CID 146496906
N-(2-amino-2-phenylethyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 119528811
N-[2-(ethylamino)ethyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxamide;hydrochloride
CID 119507676
cis-(1S,3R)-3-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120676508
N-(1-aminohexan-2-yl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 119667282
4-[2-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]ethyl]benzoic acid
CID 119168765
N-(2,3-dimethylcyclohexyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 5092740
N-(5-chloro-2-pyridinyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 71995121

Frequently Asked Questions

What is the IUPAC name of [4-(methanesulfonamido)phenyl]methyl (2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of [4-(methanesulfonamido)phenyl]methyl (2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylate (CID 146496858) is [4-(methanesulfonamido)phenyl]methyl (2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for [4-(methanesulfonamido)phenyl]methyl (2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for [4-(methanesulfonamido)phenyl]methyl (2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylate is Cc1ccc(CN2C(=O)CC[C@H]2C(=O)OCc2ccc(NS(C)(=O)=O)cc2)cc1.
What is the InChIKey of [4-(methanesulfonamido)phenyl]methyl (2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
The InChIKey is YTZIBIXPJWHKAE-IBGZPJMESA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-15-3-5-16(6-4-15)13-23-19(11-12-20(23)24)21(25)28-14-17-7-9-18(10-8-17)22-29(2,26)27/h3-10,19,22H,11-14H2,1-2H3/t19-/m0/s1.
What are the key properties of [4-(methanesulfonamido)phenyl]methyl (2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
[4-(methanesulfonamido)phenyl]methyl (2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylate has a molecular weight of 416.50 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methanesulfonamido)phenyl]methyl (2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 146496858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).