2-chloro-N-[2-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide

C15H21ClN4O3S — CID 111141285

IUPAC2-chloro-N-[2-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(\NCCNC(=O)c1ccccc1Cl)NC1CCS(=O)(=O)C1
InChIInChI=1S/C15H21ClN4O3S/c1-17-15(20-11-6-9-24(22,23)10-11)19-8-7-18-14(21)12-4-2-3-5-13(12)16/h2-5,11H,6-10H2,1H3,(H,18,21)(H2,17,19,20)
InChIKeyKGXZMRYTJOISHU-UHFFFAOYSA-N
MW372.88 g/mol
LogP0.42
Rot. Bonds5

About 2-chloro-N-[2-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide

2-chloro-N-[2-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide (PubChem CID 111141285) has the molecular formula C15H21ClN4O3S and a molecular weight of 372.88 g/mol. Its IUPAC name is 2-chloro-N-[2-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide
PubChem CID111141285
Molecular FormulaC15H21ClN4O3S
Molecular Weight372.88 g/mol
Exact Mass372.10
IUPAC Name2-chloro-N-[2-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(\NCCNC(=O)c1ccccc1Cl)NC1CCS(=O)(=O)C1
InChIInChI=1S/C15H21ClN4O3S/c1-17-15(20-11-6-9-24(22,23)10-11)19-8-7-18-14(21)12-4-2-3-5-13(12)16/h2-5,11H,6-10H2,1H3,(H,18,21)(H2,17,19,20)
InChIKeyKGXZMRYTJOISHU-UHFFFAOYSA-N
XLogP0.42
TPSA99.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.88
LogP ≤ 50.42
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-chloro-N-[2-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]ethyl]benzamide
CID 110934653
2-chloro-N-[2-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]ethyl]benzamide
CID 110958235
2-chloro-N-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]benzamide
CID 17471003
2-chloro-N-[3-(1,1-dioxothiolan-3-yl)propyl]benzamide
CID 110418920
1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111827697
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide
CID 111141002
2-chloro-N-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 109438257
1-(1,1-dioxothiolan-3-yl)-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111140210
N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide
CID 111142070
2-chloro-N-[2-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111923312
1-(1,1-dioxothiolan-3-yl)-3-[2-(4-ethylphenyl)ethyl]-2-methylguanidine
CID 111780853
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111792353

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide?
The IUPAC name of 2-chloro-N-[2-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide (CID 111141285) is 2-chloro-N-[2-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for 2-chloro-N-[2-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide?
The canonical SMILES for 2-chloro-N-[2-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide is C/N=C(\NCCNC(=O)c1ccccc1Cl)NC1CCS(=O)(=O)C1.
What is the InChIKey of 2-chloro-N-[2-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide?
The InChIKey is KGXZMRYTJOISHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN4O3S/c1-17-15(20-11-6-9-24(22,23)10-11)19-8-7-18-14(21)12-4-2-3-5-13(12)16/h2-5,11H,6-10H2,1H3,(H,18,21)(H2,17,19,20).
What are the key properties of 2-chloro-N-[2-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide?
2-chloro-N-[2-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide has a molecular weight of 372.88 g/mol, XLogP of 0.42, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 111141285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).