3-[2-(benzenesulfonamido)ethyl]-1-[(2-bromophenyl)methyl]-1,2-dimethylguanidine

C18H23BrN4O2S — CID 111276247

IUPAC3-[2-(benzenesulfonamido)ethyl]-1-[(2-bromophenyl)methyl]-1,2-dimethylguanidine
SMILESC/N=C(\NCCNS(=O)(=O)c1ccccc1)N(C)Cc1ccccc1Br
InChIInChI=1S/C18H23BrN4O2S/c1-20-18(23(2)14-15-8-6-7-11-17(15)19)21-12-13-22-26(24,25)16-9-4-3-5-10-16/h3-11,22H,12-14H2,1-2H3,(H,20,21)
InChIKeyQYDCLUOFSGBECK-UHFFFAOYSA-N
MW439.38 g/mol
LogP2.43
Rot. Bonds7

About 3-[2-(benzenesulfonamido)ethyl]-1-[(2-bromophenyl)methyl]-1,2-dimethylguanidine

3-[2-(benzenesulfonamido)ethyl]-1-[(2-bromophenyl)methyl]-1,2-dimethylguanidine (PubChem CID 111276247) has the molecular formula C18H23BrN4O2S and a molecular weight of 439.38 g/mol. Its IUPAC name is 3-[2-(benzenesulfonamido)ethyl]-1-[(2-bromophenyl)methyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name3-[2-(benzenesulfonamido)ethyl]-1-[(2-bromophenyl)methyl]-1,2-dimethylguanidine
PubChem CID111276247
Molecular FormulaC18H23BrN4O2S
Molecular Weight439.38 g/mol
Exact Mass438.07
IUPAC Name3-[2-(benzenesulfonamido)ethyl]-1-[(2-bromophenyl)methyl]-1,2-dimethylguanidine
SMILESC/N=C(\NCCNS(=O)(=O)c1ccccc1)N(C)Cc1ccccc1Br
InChIInChI=1S/C18H23BrN4O2S/c1-20-18(23(2)14-15-8-6-7-11-17(15)19)21-12-13-22-26(24,25)16-9-4-3-5-10-16/h3-11,22H,12-14H2,1-2H3,(H,20,21)
InChIKeyQYDCLUOFSGBECK-UHFFFAOYSA-N
XLogP2.43
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.38
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

3-[2-(benzenesulfonamido)ethyl]-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine
CID 111287441
3-[3-(benzenesulfonyl)propyl]-1-[(2-bromophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111276242
1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine
CID 111276045
1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111286700
1-[(2-bromophenyl)methyl]-3-[3-(methanesulfonamido)propyl]-1,2-dimethylguanidine;hydroiodide
CID 111276322
N-[2-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111275806
N-[2-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111276201
N-[2-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111276200
methyl 3-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanoate
CID 111275951
3-[2-(benzenesulfonamido)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109496464
2-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-propylacetamide
CID 111275999
1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111276220

Frequently Asked Questions

What is the IUPAC name of 3-[2-(benzenesulfonamido)ethyl]-1-[(2-bromophenyl)methyl]-1,2-dimethylguanidine?
The IUPAC name of 3-[2-(benzenesulfonamido)ethyl]-1-[(2-bromophenyl)methyl]-1,2-dimethylguanidine (CID 111276247) is 3-[2-(benzenesulfonamido)ethyl]-1-[(2-bromophenyl)methyl]-1,2-dimethylguanidine.
What is the SMILES notation for 3-[2-(benzenesulfonamido)ethyl]-1-[(2-bromophenyl)methyl]-1,2-dimethylguanidine?
The canonical SMILES for 3-[2-(benzenesulfonamido)ethyl]-1-[(2-bromophenyl)methyl]-1,2-dimethylguanidine is C/N=C(\NCCNS(=O)(=O)c1ccccc1)N(C)Cc1ccccc1Br.
What is the InChIKey of 3-[2-(benzenesulfonamido)ethyl]-1-[(2-bromophenyl)methyl]-1,2-dimethylguanidine?
The InChIKey is QYDCLUOFSGBECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN4O2S/c1-20-18(23(2)14-15-8-6-7-11-17(15)19)21-12-13-22-26(24,25)16-9-4-3-5-10-16/h3-11,22H,12-14H2,1-2H3,(H,20,21).
What are the key properties of 3-[2-(benzenesulfonamido)ethyl]-1-[(2-bromophenyl)methyl]-1,2-dimethylguanidine?
3-[2-(benzenesulfonamido)ethyl]-1-[(2-bromophenyl)methyl]-1,2-dimethylguanidine has a molecular weight of 439.38 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(benzenesulfonamido)ethyl]-1-[(2-bromophenyl)methyl]-1,2-dimethylguanidine is sourced from PubChem (CID 111276247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).