1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine

C21H29N5O2S — CID 111923649

IUPAC1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
SMILESC/N=C(\NCc1ccccc1NS(C)(=O)=O)NC1CCN(c2ccc(C)cc2)C1
InChIInChI=1S/C21H29N5O2S/c1-16-8-10-19(11-9-16)26-13-12-18(15-26)24-21(22-2)23-14-17-6-4-5-7-20(17)25-29(3,27)28/h4-11,18,25H,12-15H2,1-3H3,(H2,22,23,24)
InChIKeyDWQWMLZSTNNJGU-UHFFFAOYSA-N
MW415.56 g/mol
LogP2.31
Rot. Bonds6

About 1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine

1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine (PubChem CID 111923649) has the molecular formula C21H29N5O2S and a molecular weight of 415.56 g/mol. Its IUPAC name is 1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine.

Molecular Properties

Compound Name1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
PubChem CID111923649
Molecular FormulaC21H29N5O2S
Molecular Weight415.56 g/mol
Exact Mass415.20
IUPAC Name1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
SMILESC/N=C(\NCc1ccccc1NS(C)(=O)=O)NC1CCN(c2ccc(C)cc2)C1
InChIInChI=1S/C21H29N5O2S/c1-16-8-10-19(11-9-16)26-13-12-18(15-26)24-21(22-2)23-14-17-6-4-5-7-20(17)25-29(3,27)28/h4-11,18,25H,12-15H2,1-3H3,(H2,22,23,24)
InChIKeyDWQWMLZSTNNJGU-UHFFFAOYSA-N
XLogP2.31
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[(2-methylphenyl)methyl]-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111923660
1-(1-cyclopentylpyrrolidin-3-yl)-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111918842
1-(1-benzylpiperidin-4-yl)-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine
CID 110986034
2-methyl-1-[(4-methylphenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909703
2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909281
2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909759
2-methyl-1-(3-methylbutyl)-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111923326
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109457729
1-[(2-methoxyphenyl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909699
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine
CID 111917757
2-chloro-N-[2-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111923312
2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[(1-phenylpyrazol-3-yl)methyl]guanidine
CID 111923799

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine?
The IUPAC name of 1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine (CID 111923649) is 1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine.
What is the SMILES notation for 1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine?
The canonical SMILES for 1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine is C/N=C(\NCc1ccccc1NS(C)(=O)=O)NC1CCN(c2ccc(C)cc2)C1.
What is the InChIKey of 1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine?
The InChIKey is DWQWMLZSTNNJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2S/c1-16-8-10-19(11-9-16)26-13-12-18(15-26)24-21(22-2)23-14-17-6-4-5-7-20(17)25-29(3,27)28/h4-11,18,25H,12-15H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine?
1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine has a molecular weight of 415.56 g/mol, XLogP of 2.31, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine is sourced from PubChem (CID 111923649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).