2-[[N'-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide

C18H30ClN5O3S — CID 111009533

IUPAC2-[[N'-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
SMILESCCN/C(=N\CCNS(=O)(=O)c1cccc(Cl)c1)N(C)CC(=O)N(CC)CC
InChIInChI=1S/C18H30ClN5O3S/c1-5-20-18(23(4)14-17(25)24(6-2)7-3)21-11-12-22-28(26,27)16-10-8-9-15(19)13-16/h8-10,13,22H,5-7,11-12,14H2,1-4H3,(H,20,21)
InChIKeyZIMXBPWDPPMDIE-UHFFFAOYSA-N
MW431.99 g/mol
LogP1.38
Rot. Bonds10

About 2-[[N'-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide

2-[[N'-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide (PubChem CID 111009533) has the molecular formula C18H30ClN5O3S and a molecular weight of 431.99 g/mol. Its IUPAC name is 2-[[N'-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[[N'-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
PubChem CID111009533
Molecular FormulaC18H30ClN5O3S
Molecular Weight431.99 g/mol
Exact Mass431.18
IUPAC Name2-[[N'-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
SMILESCCN/C(=N\CCNS(=O)(=O)c1cccc(Cl)c1)N(C)CC(=O)N(CC)CC
InChIInChI=1S/C18H30ClN5O3S/c1-5-20-18(23(4)14-17(25)24(6-2)7-3)21-11-12-22-28(26,27)16-10-8-9-15(19)13-16/h8-10,13,22H,5-7,11-12,14H2,1-4H3,(H,20,21)
InChIKeyZIMXBPWDPPMDIE-UHFFFAOYSA-N
XLogP1.38
TPSA94.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.99
LogP ≤ 51.38
H-Bond Donors ≤ 52
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-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109385075
2-[2-[(3-chlorophenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 110917106
N,N-diethyl-2-[[N-ethyl-N'-[2-(3-methylphenyl)ethyl]carbamimidoyl]-methylamino]acetamide
CID 111010137
tert-butyl N-[2-[[N'-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111883640
N-[2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111010150
2-[[N'-[2-(benzylsulfamoyl)ethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide
CID 111009660
N-butyl-3-[(3-chlorophenyl)sulfonylamino]-N-ethylpropanamide
CID 35825092
N,N-diethyl-2-[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]-methylamino]acetamide
CID 111010475
N-[2-[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]ethyl]pyridine-3-carboxamide
CID 111009397
2-[[N'-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
CID 111010211
1-[(3-chlorophenyl)methyl]-3-ethyl-2-(2-ethylsulfonylethyl)-1-methylguanidine
CID 111305705
1-tert-butyl-2-[2-[(3-chlorophenyl)sulfonylamino]ethyl]guanidine
CID 111043966

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide?
The IUPAC name of 2-[[N'-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide (CID 111009533) is 2-[[N'-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide.
What is the SMILES notation for 2-[[N'-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide?
The canonical SMILES for 2-[[N'-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide is CCN/C(=N\CCNS(=O)(=O)c1cccc(Cl)c1)N(C)CC(=O)N(CC)CC.
What is the InChIKey of 2-[[N'-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide?
The InChIKey is ZIMXBPWDPPMDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30ClN5O3S/c1-5-20-18(23(4)14-17(25)24(6-2)7-3)21-11-12-22-28(26,27)16-10-8-9-15(19)13-16/h8-10,13,22H,5-7,11-12,14H2,1-4H3,(H,20,21).
What are the key properties of 2-[[N'-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide?
2-[[N'-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide has a molecular weight of 431.99 g/mol, XLogP of 1.38, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide is sourced from PubChem (CID 111009533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).