acetonitrile;N-[4-[[C-(2,3-diazaspiro[4.4]non-3-en-2-yl)-N-ethylcarbonimidoyl]sulfamoyl]phenyl]acetamide;methyl N-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidothioate;N-(4-sulfamoylphenyl)acetamide

C39H57N11O6S3 — CID 158647866

IUPACacetonitrile;N-[4-[[C-(2,3-diazaspiro[4.4]non-3-en-2-yl)-N-ethylcarbonimidoyl]sulfamoyl]phenyl]acetamide;methyl N-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidothioate;N-(4-sulfamoylphenyl)acetamide
SMILESCC#N.CC(=O)Nc1ccc(S(N)(=O)=O)cc1.CC/N=C(\NS(=O)(=O)c1ccc(NC(C)=O)cc1)N1CC2(C=N1)CCCC2.CC/N=C(\SC)N1CC2(C=N1)CCCC2
InChIInChI=1S/C18H25N5O3S.C11H19N3S.C8H10N2O3S.C2H3N/c1-3-19-17(23-13-18(12-20-23)10-4-5-11-18)22-27(25,26)16-8-6-15(7-9-16)21-14(2)24;1-3-12-10(15-2)14-9-11(8-13-14)6-4-5-7-11;1-6(11)10-7-2-4-8(5-3-7)14(9,12)13;1-2-3/h6-9,12H,3-5,10-11,13H2,1-2H3,(H,19,22)(H,21,24);8H,3-7,9H2,1-2H3;2-5H,1H3,(H,10,11)(H2,9,12,13);1H3/b;12-10-;;
InChIKeyIBEOPLLCINDPJW-UTCPCPRISA-N
MW872.16 g/mol
LogP5.57
Rot. Bonds7

About acetonitrile;N-[4-[[C-(2,3-diazaspiro[4.4]non-3-en-2-yl)-N-ethylcarbonimidoyl]sulfamoyl]phenyl]acetamide;methyl N-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidothioate;N-(4-sulfamoylphenyl)acetamide

acetonitrile;N-[4-[[C-(2,3-diazaspiro[4.4]non-3-en-2-yl)-N-ethylcarbonimidoyl]sulfamoyl]phenyl]acetamide;methyl N-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidothioate;N-(4-sulfamoylphenyl)acetamide (PubChem CID 158647866) has the molecular formula C39H57N11O6S3 and a molecular weight of 872.16 g/mol. Its IUPAC name is acetonitrile;N-[4-[[C-(2,3-diazaspiro[4.4]non-3-en-2-yl)-N-ethylcarbonimidoyl]sulfamoyl]phenyl]acetamide;methyl N-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidothioate;N-(4-sulfamoylphenyl)acetamide.

Molecular Properties

Compound Nameacetonitrile;N-[4-[[C-(2,3-diazaspiro[4.4]non-3-en-2-yl)-N-ethylcarbonimidoyl]sulfamoyl]phenyl]acetamide;methyl N-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidothioate;N-(4-sulfamoylphenyl)acetamide
PubChem CID158647866
Molecular FormulaC39H57N11O6S3
Molecular Weight872.16 g/mol
Exact Mass871.37
IUPAC Nameacetonitrile;N-[4-[[C-(2,3-diazaspiro[4.4]non-3-en-2-yl)-N-ethylcarbonimidoyl]sulfamoyl]phenyl]acetamide;methyl N-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidothioate;N-(4-sulfamoylphenyl)acetamide
SMILESCC#N.CC(=O)Nc1ccc(S(N)(=O)=O)cc1.CC/N=C(\NS(=O)(=O)c1ccc(NC(C)=O)cc1)N1CC2(C=N1)CCCC2.CC/N=C(\SC)N1CC2(C=N1)CCCC2
InChIInChI=1S/C18H25N5O3S.C11H19N3S.C8H10N2O3S.C2H3N/c1-3-19-17(23-13-18(12-20-23)10-4-5-11-18)22-27(25,26)16-8-6-15(7-9-16)21-14(2)24;1-3-12-10(15-2)14-9-11(8-13-14)6-4-5-7-11;1-6(11)10-7-2-4-8(5-3-7)14(9,12)13;1-2-3/h6-9,12H,3-5,10-11,13H2,1-2H3,(H,19,22)(H,21,24);8H,3-7,9H2,1-2H3;2-5H,1H3,(H,10,11)(H2,9,12,13);1H3/b;12-10-;;
InChIKeyIBEOPLLCINDPJW-UTCPCPRISA-N
XLogP5.57
TPSA244.24 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500872.16
LogP ≤ 55.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze acetonitrile;N-[4-[[C-(2,3-diazaspiro[4.4]non-3-en-2-yl)-N-ethylcarbonimidoyl]sulfamoyl]phenyl]acetamide;methyl N-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidothioate;N-(4-sulfamoylphenyl)acetamide with MolForge

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Related Compounds

N'-ethyl-N-[4-(methylamino)phenyl]sulfonyl-2,3-diazaspiro[4.5]dec-3-ene-2-carboximidamide
CID 58158684
N-(4-aminophenyl)sulfonyl-N'-ethyl-2,3-diazaspiro[4.5]dec-3-ene-2-carboximidamide;tert-butyl N-[4-[[C-(2,3-diazaspiro[4.5]dec-3-en-2-yl)-N-ethylcarbonimidoyl]sulfamoyl]phenyl]carbamate
CID 159056643
N-(3-aminophenyl)sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide
CID 58158748
tert-butyl N-[4-[[N-ethyl-C-(2,3,8-triazaspiro[4.5]dec-3-en-2-yl)carbonimidoyl]sulfamoyl]phenyl]carbamate
CID 66933465
N-[4-[[(Z)-2-(2,3-diazaspiro[4.4]non-3-en-2-yl)-2-(ethylamino)ethenyl]sulfamoyl]phenyl]acetamide
CID 163870506
N-[4-(aminomethyl)phenyl]sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide;N-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide;ethanol
CID 161479073
N-(4-aminophenyl)sulfonyl-8-benzyl-N'-ethyl-2,3,8-triazaspiro[4.5]dec-3-ene-2-carboximidamide
CID 58158703
N'-ethyl-N-[4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]phenyl]sulfonyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide
CID 70251808
N-(4-carbamimidoylphenyl)sulfonyl-N'-ethyl-4,4-dimethyl-3H-pyrazole-2-carboximidamide;N-(4-cyanophenyl)sulfonyl-N'-ethyl-4,4-dimethyl-3H-pyrazole-2-carboximidamide;methane
CID 158964584
1-methyl-N-(4-sulfamoylphenyl)cyclopentane-1-carboxamide
CID 16584802
N-(4-acetamidophenyl)sulfonyl-2-(1-hydroxycyclohexyl)acetamide
CID 102513772
N-[4-[[1-(hydroxymethyl)cyclopentyl]methylsulfamoyl]phenyl]acetamide
CID 110642376

Frequently Asked Questions

What is the IUPAC name of acetonitrile;N-[4-[[C-(2,3-diazaspiro[4.4]non-3-en-2-yl)-N-ethylcarbonimidoyl]sulfamoyl]phenyl]acetamide;methyl N-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidothioate;N-(4-sulfamoylphenyl)acetamide?
The IUPAC name of acetonitrile;N-[4-[[C-(2,3-diazaspiro[4.4]non-3-en-2-yl)-N-ethylcarbonimidoyl]sulfamoyl]phenyl]acetamide;methyl N-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidothioate;N-(4-sulfamoylphenyl)acetamide (CID 158647866) is acetonitrile;N-[4-[[C-(2,3-diazaspiro[4.4]non-3-en-2-yl)-N-ethylcarbonimidoyl]sulfamoyl]phenyl]acetamide;methyl N-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidothioate;N-(4-sulfamoylphenyl)acetamide.
What is the SMILES notation for acetonitrile;N-[4-[[C-(2,3-diazaspiro[4.4]non-3-en-2-yl)-N-ethylcarbonimidoyl]sulfamoyl]phenyl]acetamide;methyl N-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidothioate;N-(4-sulfamoylphenyl)acetamide?
The canonical SMILES for acetonitrile;N-[4-[[C-(2,3-diazaspiro[4.4]non-3-en-2-yl)-N-ethylcarbonimidoyl]sulfamoyl]phenyl]acetamide;methyl N-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidothioate;N-(4-sulfamoylphenyl)acetamide is CC#N.CC(=O)Nc1ccc(S(N)(=O)=O)cc1.CC/N=C(\NS(=O)(=O)c1ccc(NC(C)=O)cc1)N1CC2(C=N1)CCCC2.CC/N=C(\SC)N1CC2(C=N1)CCCC2.
What is the InChIKey of acetonitrile;N-[4-[[C-(2,3-diazaspiro[4.4]non-3-en-2-yl)-N-ethylcarbonimidoyl]sulfamoyl]phenyl]acetamide;methyl N-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidothioate;N-(4-sulfamoylphenyl)acetamide?
The InChIKey is IBEOPLLCINDPJW-UTCPCPRISA-N. The full InChI is InChI=1S/C18H25N5O3S.C11H19N3S.C8H10N2O3S.C2H3N/c1-3-19-17(23-13-18(12-20-23)10-4-5-11-18)22-27(25,26)16-8-6-15(7-9-16)21-14(2)24;1-3-12-10(15-2)14-9-11(8-13-14)6-4-5-7-11;1-6(11)10-7-2-4-8(5-3-7)14(9,12)13;1-2-3/h6-9,12H,3-5,10-11,13H2,1-2H3,(H,19,22)(H,21,24);8H,3-7,9H2,1-2H3;2-5H,1H3,(H,10,11)(H2,9,12,13);1H3/b;12-10-;;.
What are the key properties of acetonitrile;N-[4-[[C-(2,3-diazaspiro[4.4]non-3-en-2-yl)-N-ethylcarbonimidoyl]sulfamoyl]phenyl]acetamide;methyl N-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidothioate;N-(4-sulfamoylphenyl)acetamide?
acetonitrile;N-[4-[[C-(2,3-diazaspiro[4.4]non-3-en-2-yl)-N-ethylcarbonimidoyl]sulfamoyl]phenyl]acetamide;methyl N-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidothioate;N-(4-sulfamoylphenyl)acetamide has a molecular weight of 872.16 g/mol, XLogP of 5.57, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;N-[4-[[C-(2,3-diazaspiro[4.4]non-3-en-2-yl)-N-ethylcarbonimidoyl]sulfamoyl]phenyl]acetamide;methyl N-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidothioate;N-(4-sulfamoylphenyl)acetamide is sourced from PubChem (CID 158647866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).