1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine

C17H28N4O4S2 — CID 111141449

IUPAC1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine
SMILESC/N=C(\NCc1ccc(S(=O)(=O)N(C)C(C)C)cc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C17H28N4O4S2/c1-13(2)21(4)27(24,25)16-7-5-14(6-8-16)11-19-17(18-3)20-15-9-10-26(22,23)12-15/h5-8,13,15H,9-12H2,1-4H3,(H2,18,19,20)
InChIKeyRBBRETUXMQUMJS-UHFFFAOYSA-N
MW416.57 g/mol
LogP0.57
Rot. Bonds6

About 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine

1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine (PubChem CID 111141449) has the molecular formula C17H28N4O4S2 and a molecular weight of 416.57 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine
PubChem CID111141449
Molecular FormulaC17H28N4O4S2
Molecular Weight416.57 g/mol
Exact Mass416.16
IUPAC Name1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine
SMILESC/N=C(\NCc1ccc(S(=O)(=O)N(C)C(C)C)cc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C17H28N4O4S2/c1-13(2)21(4)27(24,25)16-7-5-14(6-8-16)11-19-17(18-3)20-15-9-10-26(22,23)12-15/h5-8,13,15H,9-12H2,1-4H3,(H2,18,19,20)
InChIKeyRBBRETUXMQUMJS-UHFFFAOYSA-N
XLogP0.57
TPSA107.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 50.57
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

1-cyclopentyl-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine
CID 110989791
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111141027
N-[4-[[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide
CID 111141599
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111141784
1-(1,1-dioxothiolan-3-yl)-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111142703
1-(1,1-dioxothiolan-3-yl)-3-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methylguanidine
CID 111792342
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 111140475
N-butyl-4-[[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111141841
1-(1,1-dioxothiolan-3-yl)-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111142999
2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide
CID 119149005
1-(2-ethylbutyl)-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine
CID 111890915
1-butyl-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine
CID 111150442

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine (CID 111141449) is 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine is C/N=C(\NCc1ccc(S(=O)(=O)N(C)C(C)C)cc1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine?
The InChIKey is RBBRETUXMQUMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O4S2/c1-13(2)21(4)27(24,25)16-7-5-14(6-8-16)11-19-17(18-3)20-15-9-10-26(22,23)12-15/h5-8,13,15H,9-12H2,1-4H3,(H2,18,19,20).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine?
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine has a molecular weight of 416.57 g/mol, XLogP of 0.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine is sourced from PubChem (CID 111141449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).