N-[2-[[N'-[2-(benzenesulfonyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide

C17H26N4O3S — CID 111928242

IUPACN-[2-[[N'-[2-(benzenesulfonyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
SMILESCCN/C(=N\CCS(=O)(=O)c1ccccc1)NCCNC(=O)C1CC1
InChIInChI=1S/C17H26N4O3S/c1-2-18-17(20-11-10-19-16(22)14-8-9-14)21-12-13-25(23,24)15-6-4-3-5-7-15/h3-7,14H,2,8-13H2,1H3,(H,19,22)(H2,18,20,21)
InChIKeyPOYOCTCKCOVGNV-UHFFFAOYSA-N
MW366.49 g/mol
LogP0.54
Rot. Bonds9

About N-[2-[[N'-[2-(benzenesulfonyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide

N-[2-[[N'-[2-(benzenesulfonyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide (PubChem CID 111928242) has the molecular formula C17H26N4O3S and a molecular weight of 366.49 g/mol. Its IUPAC name is N-[2-[[N'-[2-(benzenesulfonyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[[N'-[2-(benzenesulfonyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
PubChem CID111928242
Molecular FormulaC17H26N4O3S
Molecular Weight366.49 g/mol
Exact Mass366.17
IUPAC NameN-[2-[[N'-[2-(benzenesulfonyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
SMILESCCN/C(=N\CCS(=O)(=O)c1ccccc1)NCCNC(=O)C1CC1
InChIInChI=1S/C17H26N4O3S/c1-2-18-17(20-11-10-19-16(22)14-8-9-14)21-12-13-25(23,24)15-6-4-3-5-7-15/h3-7,14H,2,8-13H2,1H3,(H,19,22)(H2,18,20,21)
InChIKeyPOYOCTCKCOVGNV-UHFFFAOYSA-N
XLogP0.54
TPSA99.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 50.54
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

N-[2-[[N'-[3-(benzenesulfonyl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927066
2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-prop-2-ynylguanidine
CID 136921983
N-[2-[[N'-(2-tert-butylsulfonylethyl)-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111573671
N-[2-[[N'-[2-(2-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111882269
N-[2-[[N'-[2-(2-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111882268
N-[2-[[N-ethyl-N'-[3-(N-ethylanilino)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111390111
N-[2-[[N-ethyl-N'-[3-(2-phenylethoxy)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927359
N-[2-[[N-ethyl-N'-[4-(2-phenylethoxy)butyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111926996
N-[2-[[N'-[2-(2,6-dichlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927507
2-[3-(azepan-1-yl)propyl]-1-[2-(benzenesulfonyl)ethyl]-3-ethylguanidine
CID 111325516
1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-hexylguanidine;hydroiodide
CID 111161326
N-[2-[[N-ethyl-N'-[3-(ethylsulfonylamino)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111928140

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-[2-(benzenesulfonyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide?
The IUPAC name of N-[2-[[N'-[2-(benzenesulfonyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide (CID 111928242) is N-[2-[[N'-[2-(benzenesulfonyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-[[N'-[2-(benzenesulfonyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-[[N'-[2-(benzenesulfonyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide is CCN/C(=N\CCS(=O)(=O)c1ccccc1)NCCNC(=O)C1CC1.
What is the InChIKey of N-[2-[[N'-[2-(benzenesulfonyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide?
The InChIKey is POYOCTCKCOVGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3S/c1-2-18-17(20-11-10-19-16(22)14-8-9-14)21-12-13-25(23,24)15-6-4-3-5-7-15/h3-7,14H,2,8-13H2,1H3,(H,19,22)(H2,18,20,21).
What are the key properties of N-[2-[[N'-[2-(benzenesulfonyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide?
N-[2-[[N'-[2-(benzenesulfonyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide has a molecular weight of 366.49 g/mol, XLogP of 0.54, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N'-[2-(benzenesulfonyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide is sourced from PubChem (CID 111928242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).