(2S)-N'-[[4-(methanesulfonamido)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide

C21H26N4O4S — CID 151925767

IUPAC(2S)-N'-[[4-(methanesulfonamido)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide
SMILESCOc1ccc(CN2C(=O)CC[C@H]2/C(N)=N/Cc2ccc(NS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C21H26N4O4S/c1-29-18-9-5-16(6-10-18)14-25-19(11-12-20(25)26)21(22)23-13-15-3-7-17(8-4-15)24-30(2,27)28/h3-10,19,24H,11-14H2,1-2H3,(H2,22,23)/t19-/m0/s1
InChIKeySXSLMPNERRYQIQ-IBGZPJMESA-N
MW430.53 g/mol
LogP2.12
Rot. Bonds8

About (2S)-N'-[[4-(methanesulfonamido)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide

(2S)-N'-[[4-(methanesulfonamido)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide (PubChem CID 151925767) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is (2S)-N'-[[4-(methanesulfonamido)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide.

Molecular Properties

Compound Name(2S)-N'-[[4-(methanesulfonamido)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide
PubChem CID151925767
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC Name(2S)-N'-[[4-(methanesulfonamido)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide
SMILESCOc1ccc(CN2C(=O)CC[C@H]2/C(N)=N/Cc2ccc(NS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C21H26N4O4S/c1-29-18-9-5-16(6-10-18)14-25-19(11-12-20(25)26)21(22)23-13-15-3-7-17(8-4-15)24-30(2,27)28/h3-10,19,24H,11-14H2,1-2H3,(H2,22,23)/t19-/m0/s1
InChIKeySXSLMPNERRYQIQ-IBGZPJMESA-N
XLogP2.12
TPSA114.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[(4-hydroxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide
CID 174937980
1-[(4-methoxyphenyl)methyl]-N'-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide
CID 146469723
(2S)-N'-[(4-methoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide;hydrochloride
CID 155534976
(2S)-1-[(4-fluorophenyl)methyl]-N'-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide;hydrochloride
CID 155537989
(2S)-N'-[(4-hydroxyphenyl)methyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide
CID 146496906
[4-(methanesulfonamido)phenyl]methyl (2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylate
CID 146496858
(5R)-5-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 124629774
1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 174760187
1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-(4-methoxyphenyl)urea
CID 67038164
1-(1,3-benzodioxol-5-ylmethyl)-N-(4-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide
CID 91955360
2-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111053542
N'-[[4-(methanesulfonamido)phenyl]methyl]thiomorpholine-4-carboximidamide
CID 119118332

Frequently Asked Questions

What is the IUPAC name of (2S)-N'-[[4-(methanesulfonamido)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide?
The IUPAC name of (2S)-N'-[[4-(methanesulfonamido)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide (CID 151925767) is (2S)-N'-[[4-(methanesulfonamido)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide.
What is the SMILES notation for (2S)-N'-[[4-(methanesulfonamido)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide?
The canonical SMILES for (2S)-N'-[[4-(methanesulfonamido)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide is COc1ccc(CN2C(=O)CC[C@H]2/C(N)=N/Cc2ccc(NS(C)(=O)=O)cc2)cc1.
What is the InChIKey of (2S)-N'-[[4-(methanesulfonamido)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide?
The InChIKey is SXSLMPNERRYQIQ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H26N4O4S/c1-29-18-9-5-16(6-10-18)14-25-19(11-12-20(25)26)21(22)23-13-15-3-7-17(8-4-15)24-30(2,27)28/h3-10,19,24H,11-14H2,1-2H3,(H2,22,23)/t19-/m0/s1.
What are the key properties of (2S)-N'-[[4-(methanesulfonamido)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide?
(2S)-N'-[[4-(methanesulfonamido)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide has a molecular weight of 430.53 g/mol, XLogP of 2.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N'-[[4-(methanesulfonamido)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboximidamide is sourced from PubChem (CID 151925767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).