2-cyclopentyl-N-[2-[[N-ethyl-N'-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]acetamide

C21H33FN4O3S — CID 109444655

IUPAC2-cyclopentyl-N-[2-[[N-ethyl-N'-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]acetamide
SMILESCCN/C(=N\Cc1cc(F)ccc1CS(C)(=O)=O)NCCNC(=O)CC1CCCC1
InChIInChI=1S/C21H33FN4O3S/c1-3-23-21(25-11-10-24-20(27)12-16-6-4-5-7-16)26-14-18-13-19(22)9-8-17(18)15-30(2,28)29/h8-9,13,16H,3-7,10-12,14-15H2,1-2H3,(H,24,27)(H2,23,25,26)
InChIKeyYMTNTXAGUHKJMJ-UHFFFAOYSA-N
MW440.59 g/mol
LogP2.12
Rot. Bonds10

About 2-cyclopentyl-N-[2-[[N-ethyl-N'-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]acetamide

2-cyclopentyl-N-[2-[[N-ethyl-N'-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]acetamide (PubChem CID 109444655) has the molecular formula C21H33FN4O3S and a molecular weight of 440.59 g/mol. Its IUPAC name is 2-cyclopentyl-N-[2-[[N-ethyl-N'-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]acetamide.

Molecular Properties

Compound Name2-cyclopentyl-N-[2-[[N-ethyl-N'-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]acetamide
PubChem CID109444655
Molecular FormulaC21H33FN4O3S
Molecular Weight440.59 g/mol
Exact Mass440.23
IUPAC Name2-cyclopentyl-N-[2-[[N-ethyl-N'-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]acetamide
SMILESCCN/C(=N\Cc1cc(F)ccc1CS(C)(=O)=O)NCCNC(=O)CC1CCCC1
InChIInChI=1S/C21H33FN4O3S/c1-3-23-21(25-11-10-24-20(27)12-16-6-4-5-7-16)26-14-18-13-19(22)9-8-17(18)15-30(2,28)29/h8-9,13,16H,3-7,10-12,14-15H2,1-2H3,(H,24,27)(H2,23,25,26)
InChIKeyYMTNTXAGUHKJMJ-UHFFFAOYSA-N
XLogP2.12
TPSA99.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 52.12
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

2-cyclopentyl-N-[2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide
CID 111901973
N-[2-[[N-ethyl-N'-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide
CID 109445821
1-[2-(tert-butylamino)ethyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109444594
1-[(1-cyclopropylcyclobutyl)methyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109446290
1-(4-ethoxybutyl)-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 109446391
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 109446606
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 109446317
1-[(2-cyclobutyloxyphenyl)methyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 109446549
1-[3-(dipropylamino)propyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109446086
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(2,4,6-trimethylphenyl)ethyl]guanidine;hydroiodide
CID 109446526
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(1-hydroxycyclohexyl)methyl]guanidine;hydroiodide
CID 109446622
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine
CID 109445269

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-N-[2-[[N-ethyl-N'-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]acetamide?
The IUPAC name of 2-cyclopentyl-N-[2-[[N-ethyl-N'-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]acetamide (CID 109444655) is 2-cyclopentyl-N-[2-[[N-ethyl-N'-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]acetamide.
What is the SMILES notation for 2-cyclopentyl-N-[2-[[N-ethyl-N'-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]acetamide?
The canonical SMILES for 2-cyclopentyl-N-[2-[[N-ethyl-N'-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]acetamide is CCN/C(=N\Cc1cc(F)ccc1CS(C)(=O)=O)NCCNC(=O)CC1CCCC1.
What is the InChIKey of 2-cyclopentyl-N-[2-[[N-ethyl-N'-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]acetamide?
The InChIKey is YMTNTXAGUHKJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33FN4O3S/c1-3-23-21(25-11-10-24-20(27)12-16-6-4-5-7-16)26-14-18-13-19(22)9-8-17(18)15-30(2,28)29/h8-9,13,16H,3-7,10-12,14-15H2,1-2H3,(H,24,27)(H2,23,25,26).
What are the key properties of 2-cyclopentyl-N-[2-[[N-ethyl-N'-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]acetamide?
2-cyclopentyl-N-[2-[[N-ethyl-N'-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]acetamide has a molecular weight of 440.59 g/mol, XLogP of 2.12, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-N-[2-[[N-ethyl-N'-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]acetamide is sourced from PubChem (CID 109444655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).