1-[3-(methanesulfonamido)propyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine

C16H24N4O3S — CID 111603393

IUPAC1-[3-(methanesulfonamido)propyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
SMILESC/N=C(\NCCCNS(C)(=O)=O)NCc1oc2ccccc2c1C
InChIInChI=1S/C16H24N4O3S/c1-12-13-7-4-5-8-14(13)23-15(12)11-19-16(17-2)18-9-6-10-20-24(3,21)22/h4-5,7-8,20H,6,9-11H2,1-3H3,(H2,17,18,19)
InChIKeyRCBYFOOZQUEHGG-UHFFFAOYSA-N
MW352.46 g/mol
LogP1.35
Rot. Bonds7

About 1-[3-(methanesulfonamido)propyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine

1-[3-(methanesulfonamido)propyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine (PubChem CID 111603393) has the molecular formula C16H24N4O3S and a molecular weight of 352.46 g/mol. Its IUPAC name is 1-[3-(methanesulfonamido)propyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[3-(methanesulfonamido)propyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
PubChem CID111603393
Molecular FormulaC16H24N4O3S
Molecular Weight352.46 g/mol
Exact Mass352.16
IUPAC Name1-[3-(methanesulfonamido)propyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
SMILESC/N=C(\NCCCNS(C)(=O)=O)NCc1oc2ccccc2c1C
InChIInChI=1S/C16H24N4O3S/c1-12-13-7-4-5-8-14(13)23-15(12)11-19-16(17-2)18-9-6-10-20-24(3,21)22/h4-5,7-8,20H,6,9-11H2,1-3H3,(H2,17,18,19)
InChIKeyRCBYFOOZQUEHGG-UHFFFAOYSA-N
XLogP1.35
TPSA95.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(methanesulfonamido)ethyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
CID 111603142
1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111603443
1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111602801
tert-butyl N-[3-[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]propyl]carbamate
CID 111603829
1-(3-ethoxypropyl)-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111602719
1-[4-(diethylamino)butyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111603005
1-[4-(diethylamino)butyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
CID 111603004
N,N-dimethyl-3-[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]propanamide
CID 111603219
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111603239
1-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111603231
1-[3-(benzimidazol-1-yl)propyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111602829
1-[2-[ethyl(methyl)amino]ethyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
CID 111603426

Frequently Asked Questions

What is the IUPAC name of 1-[3-(methanesulfonamido)propyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine?
The IUPAC name of 1-[3-(methanesulfonamido)propyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine (CID 111603393) is 1-[3-(methanesulfonamido)propyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine.
What is the SMILES notation for 1-[3-(methanesulfonamido)propyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine?
The canonical SMILES for 1-[3-(methanesulfonamido)propyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine is C/N=C(\NCCCNS(C)(=O)=O)NCc1oc2ccccc2c1C.
What is the InChIKey of 1-[3-(methanesulfonamido)propyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine?
The InChIKey is RCBYFOOZQUEHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O3S/c1-12-13-7-4-5-8-14(13)23-15(12)11-19-16(17-2)18-9-6-10-20-24(3,21)22/h4-5,7-8,20H,6,9-11H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-[3-(methanesulfonamido)propyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine?
1-[3-(methanesulfonamido)propyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine has a molecular weight of 352.46 g/mol, XLogP of 1.35, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methanesulfonamido)propyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine is sourced from PubChem (CID 111603393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).