methyl 2-[[N-(benzenesulfonyl)-N'-cyclohexylcarbamimidoyl]amino]benzoate

C21H25N3O4S — CID 10409601

IUPACmethyl 2-[[N-(benzenesulfonyl)-N'-cyclohexylcarbamimidoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1N/C(=N/C1CCCCC1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C21H25N3O4S/c1-28-20(25)18-14-8-9-15-19(18)23-21(22-16-10-4-2-5-11-16)24-29(26,27)17-12-6-3-7-13-17/h3,6-9,12-16H,2,4-5,10-11H2,1H3,(H2,22,23,24)
InChIKeySRHMIYDWGRNHLS-UHFFFAOYSA-N
MW415.52 g/mol
LogP3.55
Rot. Bonds5

About methyl 2-[[N-(benzenesulfonyl)-N'-cyclohexylcarbamimidoyl]amino]benzoate

methyl 2-[[N-(benzenesulfonyl)-N'-cyclohexylcarbamimidoyl]amino]benzoate (PubChem CID 10409601) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is methyl 2-[[N-(benzenesulfonyl)-N'-cyclohexylcarbamimidoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[N-(benzenesulfonyl)-N'-cyclohexylcarbamimidoyl]amino]benzoate
PubChem CID10409601
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Namemethyl 2-[[N-(benzenesulfonyl)-N'-cyclohexylcarbamimidoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1N/C(=N/C1CCCCC1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C21H25N3O4S/c1-28-20(25)18-14-8-9-15-19(18)23-21(22-16-10-4-2-5-11-16)24-29(26,27)17-12-6-3-7-13-17/h3,6-9,12-16H,2,4-5,10-11H2,1H3,(H2,22,23,24)
InChIKeySRHMIYDWGRNHLS-UHFFFAOYSA-N
XLogP3.55
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 53.55
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'}

Analyze methyl 2-[[N-(benzenesulfonyl)-N'-cyclohexylcarbamimidoyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-cyclopentyl-1-(4-methylphenyl)sulfonyl-3-phenylguanidine
CID 11810448
2-cycloheptyl-1-methylsulfonyl-3-phenylguanidine
CID 46379193
methyl 2-[[4-(cyclopropanecarbonyl)phenyl]sulfonylamino]benzoate
CID 110424063
methyl 2-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate
CID 108942633
methyl 2-[[2-[cyclohexyl(methyl)amino]acetyl]amino]benzoate
CID 40706173
methyl 2-(cyclohexylmethylamino)benzoate
CID 43087805
methyl 2-[(4-iodophenyl)sulfonylamino]benzoate
CID 43423372
methyl 2-[(2-aminocyclohexanecarbonyl)amino]benzoate
CID 64822923
methyl 2-(cyclopentylmethylamino)benzoate
CID 55030315
methyl 2-(2-oxopropanoylamino)benzoate
CID 82127719
methyl 2-[[2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetyl]amino]benzoate
CID 1001605
methyl 2-[[(Z)-2-cyano-3-(cycloheptylamino)prop-2-enoyl]amino]benzoate
CID 108851634

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[N-(benzenesulfonyl)-N'-cyclohexylcarbamimidoyl]amino]benzoate?
The IUPAC name of methyl 2-[[N-(benzenesulfonyl)-N'-cyclohexylcarbamimidoyl]amino]benzoate (CID 10409601) is methyl 2-[[N-(benzenesulfonyl)-N'-cyclohexylcarbamimidoyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[N-(benzenesulfonyl)-N'-cyclohexylcarbamimidoyl]amino]benzoate?
The canonical SMILES for methyl 2-[[N-(benzenesulfonyl)-N'-cyclohexylcarbamimidoyl]amino]benzoate is COC(=O)c1ccccc1N/C(=N/C1CCCCC1)NS(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 2-[[N-(benzenesulfonyl)-N'-cyclohexylcarbamimidoyl]amino]benzoate?
The InChIKey is SRHMIYDWGRNHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-28-20(25)18-14-8-9-15-19(18)23-21(22-16-10-4-2-5-11-16)24-29(26,27)17-12-6-3-7-13-17/h3,6-9,12-16H,2,4-5,10-11H2,1H3,(H2,22,23,24).
What are the key properties of methyl 2-[[N-(benzenesulfonyl)-N'-cyclohexylcarbamimidoyl]amino]benzoate?
methyl 2-[[N-(benzenesulfonyl)-N'-cyclohexylcarbamimidoyl]amino]benzoate has a molecular weight of 415.52 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[N-(benzenesulfonyl)-N'-cyclohexylcarbamimidoyl]amino]benzoate is sourced from PubChem (CID 10409601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).