1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide

C21H31IN4O3S — CID 111217668

IUPAC1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(S(=O)(=O)N(C)C(C)C)cc1)NCc1ccccc1OC.I
InChIInChI=1S/C21H30N4O3S.HI/c1-16(2)25(4)29(26,27)19-12-10-17(11-13-19)14-23-21(22-3)24-15-18-8-6-7-9-20(18)28-5;/h6-13,16H,14-15H2,1-5H3,(H2,22,23,24);1H
InChIKeyBOTADOSMTUSLQV-UHFFFAOYSA-N
MW546.48 g/mol
LogP3.21
Rot. Bonds8

About 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide

1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111217668) has the molecular formula C21H31IN4O3S and a molecular weight of 546.48 g/mol. Its IUPAC name is 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
PubChem CID111217668
Molecular FormulaC21H31IN4O3S
Molecular Weight546.48 g/mol
Exact Mass546.12
IUPAC Name1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(S(=O)(=O)N(C)C(C)C)cc1)NCc1ccccc1OC.I
InChIInChI=1S/C21H30N4O3S.HI/c1-16(2)25(4)29(26,27)19-12-10-17(11-13-19)14-23-21(22-3)24-15-18-8-6-7-9-20(18)28-5;/h6-13,16H,14-15H2,1-5H3,(H2,22,23,24);1H
InChIKeyBOTADOSMTUSLQV-UHFFFAOYSA-N
XLogP3.21
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.48
LogP ≤ 53.21
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide
CID 119149005
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111215724
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
CID 111711370
1-butyl-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
CID 111150441
2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111676977
1-butyl-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine
CID 111150442
1-(2-ethylbutyl)-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine
CID 111890915
2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111856757
2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine
CID 111939421
2-methyl-1-(5-methylhexan-2-yl)-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
CID 111204281
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
CID 111356307
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide
CID 111216996

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide (CID 111217668) is 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(S(=O)(=O)N(C)C(C)C)cc1)NCc1ccccc1OC.I.
What is the InChIKey of 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide?
The InChIKey is BOTADOSMTUSLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S.HI/c1-16(2)25(4)29(26,27)19-12-10-17(11-13-19)14-23-21(22-3)24-15-18-8-6-7-9-20(18)28-5;/h6-13,16H,14-15H2,1-5H3,(H2,22,23,24);1H.
What are the key properties of 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide?
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 546.48 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111217668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).