1-(2,3-dihydro-1H-inden-5-yl)-2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine

C22H29N5O2S — CID 111813424

IUPAC1-(2,3-dihydro-1H-inden-5-yl)-2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine
SMILESCN1CCN(S(=O)(=O)c2ccccc2C/N=C(\N)Nc2ccc3c(c2)CCC3)CC1
InChIInChI=1S/C22H29N5O2S/c1-26-11-13-27(14-12-26)30(28,29)21-8-3-2-5-19(21)16-24-22(23)25-20-10-9-17-6-4-7-18(17)15-20/h2-3,5,8-10,15H,4,6-7,11-14,16H2,1H3,(H3,23,24,25)
InChIKeyYXNZKSHMBCQVHY-UHFFFAOYSA-N
MW427.57 g/mol
LogP2.04
Rot. Bonds5

About 1-(2,3-dihydro-1H-inden-5-yl)-2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine

1-(2,3-dihydro-1H-inden-5-yl)-2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine (PubChem CID 111813424) has the molecular formula C22H29N5O2S and a molecular weight of 427.57 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-yl)-2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-5-yl)-2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine
PubChem CID111813424
Molecular FormulaC22H29N5O2S
Molecular Weight427.57 g/mol
Exact Mass427.20
IUPAC Name1-(2,3-dihydro-1H-inden-5-yl)-2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine
SMILESCN1CCN(S(=O)(=O)c2ccccc2C/N=C(\N)Nc2ccc3c(c2)CCC3)CC1
InChIInChI=1S/C22H29N5O2S/c1-26-11-13-27(14-12-26)30(28,29)21-8-3-2-5-19(21)16-24-22(23)25-20-10-9-17-6-4-7-18(17)15-20/h2-3,5,8-10,15H,4,6-7,11-14,16H2,1H3,(H3,23,24,25)
InChIKeyYXNZKSHMBCQVHY-UHFFFAOYSA-N
XLogP2.04
TPSA91.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-1-propylguanidine;hydroiodide
CID 111813439
1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-methyl-2-oxoquinolin-3-yl)methyl]guanidine;hydrobromide
CID 154806562
1-(2,3-dihydro-1H-inden-5-yl)-2-[(2-ethoxyphenyl)methyl]guanidine
CID 111044310
1-(3-methylbutyl)-2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine
CID 111813422
1-(2,3-dihydro-1H-inden-5-yl)-2-[(2-ethoxyphenyl)methyl]guanidine;hydroiodide
CID 111044309
1-(2,3-dihydro-1H-inden-5-yl)-2-[(2-methyl-4-sulfamoylphenyl)methyl]guanidine
CID 120581685
1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111086787
2-benzyl-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
CID 111022842
1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-methylpyrrol-3-yl)methyl]guanidine
CID 111721769
1-(2,3-dihydro-1H-inden-5-yl)-2-[(2,4-dimethoxyphenyl)methyl]guanidine
CID 111044222
1-(2,3-dihydro-1H-inden-5-yl)-2-[(2-ethoxy-3-pyridinyl)methyl]guanidine
CID 111050752
2-[(4-chloro-1-methylpyrazol-3-yl)methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine
CID 122097572

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine?
The IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine (CID 111813424) is 1-(2,3-dihydro-1H-inden-5-yl)-2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-yl)-2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-yl)-2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine is CN1CCN(S(=O)(=O)c2ccccc2C/N=C(\N)Nc2ccc3c(c2)CCC3)CC1.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-yl)-2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine?
The InChIKey is YXNZKSHMBCQVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2S/c1-26-11-13-27(14-12-26)30(28,29)21-8-3-2-5-19(21)16-24-22(23)25-20-10-9-17-6-4-7-18(17)15-20/h2-3,5,8-10,15H,4,6-7,11-14,16H2,1H3,(H3,23,24,25).
What are the key properties of 1-(2,3-dihydro-1H-inden-5-yl)-2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine?
1-(2,3-dihydro-1H-inden-5-yl)-2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine has a molecular weight of 427.57 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-5-yl)-2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine is sourced from PubChem (CID 111813424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).