2-[[[3-(benzenesulfonyl)propylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C16H27IN4O3S — CID 111364318

IUPAC2-[[[3-(benzenesulfonyl)propylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)N(C)C)NCCCS(=O)(=O)c1ccccc1.I
InChIInChI=1S/C16H26N4O3S.HI/c1-4-17-16(19-13-15(21)20(2)3)18-11-8-12-24(22,23)14-9-6-5-7-10-14;/h5-7,9-10H,4,8,11-13H2,1-3H3,(H2,17,18,19);1H
InChIKeyCPWKQJPFVNZKTR-UHFFFAOYSA-N
MW482.39 g/mol
LogP1.11
Rot. Bonds8

About 2-[[[3-(benzenesulfonyl)propylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[3-(benzenesulfonyl)propylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111364318) has the molecular formula C16H27IN4O3S and a molecular weight of 482.39 g/mol. Its IUPAC name is 2-[[[3-(benzenesulfonyl)propylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[3-(benzenesulfonyl)propylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111364318
Molecular FormulaC16H27IN4O3S
Molecular Weight482.39 g/mol
Exact Mass482.08
IUPAC Name2-[[[3-(benzenesulfonyl)propylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)N(C)C)NCCCS(=O)(=O)c1ccccc1.I
InChIInChI=1S/C16H26N4O3S.HI/c1-4-17-16(19-13-15(21)20(2)3)18-11-8-12-24(22,23)14-9-6-5-7-10-14;/h5-7,9-10H,4,8,11-13H2,1-3H3,(H2,17,18,19);1H
InChIKeyCPWKQJPFVNZKTR-UHFFFAOYSA-N
XLogP1.11
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.39
LogP ≤ 51.11
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(2-phenylpropyl)guanidine;hydroiodide
CID 111342448
2-[[butylamino(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111150712
1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine
CID 111257807
1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939100
2-[[ethylamino-(3-indol-1-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111341954
2-[[ethylamino-[3-(2-phenylmethoxyethoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110035703
1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111215923
1-[3-(benzenesulfonyl)propyl]-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine
CID 111715939
1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-hexylguanidine;hydroiodide
CID 111161326
2-[[ethylamino-[3-(2-methylphenoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111785987
2-[[butylamino-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111136005
1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111325901

Frequently Asked Questions

What is the IUPAC name of 2-[[[3-(benzenesulfonyl)propylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[3-(benzenesulfonyl)propylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111364318) is 2-[[[3-(benzenesulfonyl)propylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[3-(benzenesulfonyl)propylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[3-(benzenesulfonyl)propylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCN/C(=N\CC(=O)N(C)C)NCCCS(=O)(=O)c1ccccc1.I.
What is the InChIKey of 2-[[[3-(benzenesulfonyl)propylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is CPWKQJPFVNZKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O3S.HI/c1-4-17-16(19-13-15(21)20(2)3)18-11-8-12-24(22,23)14-9-6-5-7-10-14;/h5-7,9-10H,4,8,11-13H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 2-[[[3-(benzenesulfonyl)propylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[3-(benzenesulfonyl)propylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 482.39 g/mol, XLogP of 1.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3-(benzenesulfonyl)propylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111364318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).