2-[[4-(2-amino-2-sulfanylideneethyl)phenyl]sulfonyl-methylamino]-N-ethylacetamide

C13H19N3O3S2 — CID 79186376

IUPAC2-[[4-(2-amino-2-sulfanylideneethyl)phenyl]sulfonyl-methylamino]-N-ethylacetamide
SMILESCCNC(=O)CN(C)S(=O)(=O)c1ccc(CC(N)=S)cc1
InChIInChI=1S/C13H19N3O3S2/c1-3-15-13(17)9-16(2)21(18,19)11-6-4-10(5-7-11)8-12(14)20/h4-7H,3,8-9H2,1-2H3,(H2,14,20)(H,15,17)
InChIKeyHDYXRRXCBREEMI-UHFFFAOYSA-N
MW329.45 g/mol
LogP0.27
Rot. Bonds7

About 2-[[4-(2-amino-2-sulfanylideneethyl)phenyl]sulfonyl-methylamino]-N-ethylacetamide

2-[[4-(2-amino-2-sulfanylideneethyl)phenyl]sulfonyl-methylamino]-N-ethylacetamide (PubChem CID 79186376) has the molecular formula C13H19N3O3S2 and a molecular weight of 329.45 g/mol. Its IUPAC name is 2-[[4-(2-amino-2-sulfanylideneethyl)phenyl]sulfonyl-methylamino]-N-ethylacetamide.

Molecular Properties

Compound Name2-[[4-(2-amino-2-sulfanylideneethyl)phenyl]sulfonyl-methylamino]-N-ethylacetamide
PubChem CID79186376
Molecular FormulaC13H19N3O3S2
Molecular Weight329.45 g/mol
Exact Mass329.09
IUPAC Name2-[[4-(2-amino-2-sulfanylideneethyl)phenyl]sulfonyl-methylamino]-N-ethylacetamide
SMILESCCNC(=O)CN(C)S(=O)(=O)c1ccc(CC(N)=S)cc1
InChIInChI=1S/C13H19N3O3S2/c1-3-15-13(17)9-16(2)21(18,19)11-6-4-10(5-7-11)8-12(14)20/h4-7H,3,8-9H2,1-2H3,(H2,14,20)(H,15,17)
InChIKeyHDYXRRXCBREEMI-UHFFFAOYSA-N
XLogP0.27
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-[ethyl(methyl)sulfamoyl]phenyl]ethanethioamide
CID 79186028
2-[[4-(2-chloroethyl)phenyl]sulfonyl-methylamino]-N-ethylacetamide
CID 60959064
2-[(4-bromophenyl)sulfonyl-methylamino]-N-ethylacetamide
CID 27276319
2-[(4-carbamothioylphenyl)sulfonyl-methylamino]-N-propylacetamide
CID 61452669
2-[4-[butan-2-yl(methyl)sulfamoyl]phenyl]ethanethioamide
CID 79185920
N-ethyl-2-[methyl(naphthalen-2-ylsulfonyl)amino]acetamide
CID 27276320
2-[4-[(2-amino-2-oxoethyl)-methylsulfamoyl]phenyl]acetic acid
CID 43440524
2-[(3-bromo-4-methoxyphenyl)sulfonyl-methylamino]-N-ethylacetamide
CID 47256526
5-[[2-(ethylamino)-2-oxoethyl]-methylsulfamoyl]-2-methylbenzoic acid
CID 60952208
2-chloro-4-[[2-(ethylamino)-2-oxoethyl]-methylsulfamoyl]benzoic acid
CID 107089967
2-[(4-fluorophenyl)sulfonyl-methylamino]-N-[(4-sulfamoylphenyl)methyl]acetamide
CID 28561266
2-[(4-bromophenyl)sulfonyl-methylamino]-N-propylacetamide
CID 2190609

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-amino-2-sulfanylideneethyl)phenyl]sulfonyl-methylamino]-N-ethylacetamide?
The IUPAC name of 2-[[4-(2-amino-2-sulfanylideneethyl)phenyl]sulfonyl-methylamino]-N-ethylacetamide (CID 79186376) is 2-[[4-(2-amino-2-sulfanylideneethyl)phenyl]sulfonyl-methylamino]-N-ethylacetamide.
What is the SMILES notation for 2-[[4-(2-amino-2-sulfanylideneethyl)phenyl]sulfonyl-methylamino]-N-ethylacetamide?
The canonical SMILES for 2-[[4-(2-amino-2-sulfanylideneethyl)phenyl]sulfonyl-methylamino]-N-ethylacetamide is CCNC(=O)CN(C)S(=O)(=O)c1ccc(CC(N)=S)cc1.
What is the InChIKey of 2-[[4-(2-amino-2-sulfanylideneethyl)phenyl]sulfonyl-methylamino]-N-ethylacetamide?
The InChIKey is HDYXRRXCBREEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S2/c1-3-15-13(17)9-16(2)21(18,19)11-6-4-10(5-7-11)8-12(14)20/h4-7H,3,8-9H2,1-2H3,(H2,14,20)(H,15,17).
What are the key properties of 2-[[4-(2-amino-2-sulfanylideneethyl)phenyl]sulfonyl-methylamino]-N-ethylacetamide?
2-[[4-(2-amino-2-sulfanylideneethyl)phenyl]sulfonyl-methylamino]-N-ethylacetamide has a molecular weight of 329.45 g/mol, XLogP of 0.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-amino-2-sulfanylideneethyl)phenyl]sulfonyl-methylamino]-N-ethylacetamide is sourced from PubChem (CID 79186376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).