2-[[N-[2-(benzenesulfonyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide

C16H26N4O3S — CID 111382785

IUPAC2-[[N-[2-(benzenesulfonyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide
SMILESC/N=C(/NCCS(=O)(=O)c1ccccc1)NCC(=O)NC(C)(C)C
InChIInChI=1S/C16H26N4O3S/c1-16(2,3)20-14(21)12-19-15(17-4)18-10-11-24(22,23)13-8-6-5-7-9-13/h5-9H,10-12H2,1-4H3,(H,20,21)(H2,17,18,19)
InChIKeyJRTXRZDGPOGBIN-UHFFFAOYSA-N
MW354.48 g/mol
LogP0.54
Rot. Bonds6

About 2-[[N-[2-(benzenesulfonyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide

2-[[N-[2-(benzenesulfonyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide (PubChem CID 111382785) has the molecular formula C16H26N4O3S and a molecular weight of 354.48 g/mol. Its IUPAC name is 2-[[N-[2-(benzenesulfonyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[[N-[2-(benzenesulfonyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide
PubChem CID111382785
Molecular FormulaC16H26N4O3S
Molecular Weight354.48 g/mol
Exact Mass354.17
IUPAC Name2-[[N-[2-(benzenesulfonyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide
SMILESC/N=C(/NCCS(=O)(=O)c1ccccc1)NCC(=O)NC(C)(C)C
InChIInChI=1S/C16H26N4O3S/c1-16(2,3)20-14(21)12-19-15(17-4)18-10-11-24(22,23)13-8-6-5-7-9-13/h5-9H,10-12H2,1-4H3,(H,20,21)(H2,17,18,19)
InChIKeyJRTXRZDGPOGBIN-UHFFFAOYSA-N
XLogP0.54
TPSA99.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]acetamide
CID 111005689
N-[3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111385517
N-tert-butyl-2-[[N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]carbamimidoyl]amino]acetamide
CID 111384325
N-tert-butyl-2-[[N'-methyl-N-(3-phenylbutyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111383398
2-[[N-[2-[benzyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
CID 111385049
1-[2-(benzenesulfonyl)ethyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111161944
N-tert-butyl-2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111362723
N-tert-butyl-2-[[N'-methyl-N-[4-(N-methylanilino)butyl]carbamimidoyl]amino]acetamide
CID 111382923
1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111372494
N-tert-butyl-2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]acetamide
CID 111193428
N-tert-butyl-2-[[N'-methyl-N-(2-naphthalen-1-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111383661
N-tert-butyl-2-[[N'-methyl-N-[(3-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111383745

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[2-(benzenesulfonyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide?
The IUPAC name of 2-[[N-[2-(benzenesulfonyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide (CID 111382785) is 2-[[N-[2-(benzenesulfonyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide.
What is the SMILES notation for 2-[[N-[2-(benzenesulfonyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide?
The canonical SMILES for 2-[[N-[2-(benzenesulfonyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide is C/N=C(/NCCS(=O)(=O)c1ccccc1)NCC(=O)NC(C)(C)C.
What is the InChIKey of 2-[[N-[2-(benzenesulfonyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide?
The InChIKey is JRTXRZDGPOGBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O3S/c1-16(2,3)20-14(21)12-19-15(17-4)18-10-11-24(22,23)13-8-6-5-7-9-13/h5-9H,10-12H2,1-4H3,(H,20,21)(H2,17,18,19).
What are the key properties of 2-[[N-[2-(benzenesulfonyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide?
2-[[N-[2-(benzenesulfonyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide has a molecular weight of 354.48 g/mol, XLogP of 0.54, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[2-(benzenesulfonyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide is sourced from PubChem (CID 111382785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).