ethyl N-amino-N-[4-[4-[amino(ethoxycarbonyl)sulfamoyl]phenoxy]phenyl]sulfonylcarbamate

C18H22N4O9S2 — CID 54547701

IUPACethyl N-amino-N-[4-[4-[amino(ethoxycarbonyl)sulfamoyl]phenoxy]phenyl]sulfonylcarbamate
SMILESCCOC(=O)N(N)S(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)N(N)C(=O)OCC)cc2)cc1
InChIInChI=1S/C18H22N4O9S2/c1-3-29-17(23)21(19)32(25,26)15-9-5-13(6-10-15)31-14-7-11-16(12-8-14)33(27,28)22(20)18(24)30-4-2/h5-12H,3-4,19-20H2,1-2H3
InChIKeyZHSALYDOOYAQRB-UHFFFAOYSA-N
MW502.53 g/mol
LogP1.52
Rot. Bonds8

About ethyl N-amino-N-[4-[4-[amino(ethoxycarbonyl)sulfamoyl]phenoxy]phenyl]sulfonylcarbamate

ethyl N-amino-N-[4-[4-[amino(ethoxycarbonyl)sulfamoyl]phenoxy]phenyl]sulfonylcarbamate (PubChem CID 54547701) has the molecular formula C18H22N4O9S2 and a molecular weight of 502.53 g/mol. Its IUPAC name is ethyl N-amino-N-[4-[4-[amino(ethoxycarbonyl)sulfamoyl]phenoxy]phenyl]sulfonylcarbamate.

Molecular Properties

Compound Nameethyl N-amino-N-[4-[4-[amino(ethoxycarbonyl)sulfamoyl]phenoxy]phenyl]sulfonylcarbamate
PubChem CID54547701
Molecular FormulaC18H22N4O9S2
Molecular Weight502.53 g/mol
Exact Mass502.08
IUPAC Nameethyl N-amino-N-[4-[4-[amino(ethoxycarbonyl)sulfamoyl]phenoxy]phenyl]sulfonylcarbamate
SMILESCCOC(=O)N(N)S(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)N(N)C(=O)OCC)cc2)cc1
InChIInChI=1S/C18H22N4O9S2/c1-3-29-17(23)21(19)32(25,26)15-9-5-13(6-10-15)31-14-7-11-16(12-8-14)33(27,28)22(20)18(24)30-4-2/h5-12H,3-4,19-20H2,1-2H3
InChIKeyZHSALYDOOYAQRB-UHFFFAOYSA-N
XLogP1.52
TPSA188.63 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.53
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl N-methyl-N-(4-methylphenyl)sulfonylcarbamate
CID 12963006
ethyl N-amino-N-methylsulfonylcarbamate
CID 146507748
N-(4-methylphenyl)sulfonylhexanehydrazide
CID 139038475
ethyl N-(4-acetamidophenyl)sulfonyl-N-methylcarbamate
CID 172776979
N-(4-methylphenyl)sulfonylhexanehydrazide
CID 102300698
1-[4-[4-[carbamoyl-(4-methylphenyl)sulfonylamino]phenoxy]phenyl]-1-(4-methylphenyl)sulfonylurea
CID 19389530
ethyl N-(benzenesulfonyl)-N-propan-2-ylcarbamate
CID 54135692
ethyl N-[4-(3,5-difluorophenoxy)phenoxy]-N-ethylcarbamate
CID 56980775
4-(4-aminophenoxy)-N,N-dimethylbenzenesulfonamide
CID 12943036
N,N-diethyl-4-[4-(trifluoromethylsulfonyl)phenoxy]benzenesulfonamide
CID 13078532
ethyl N-(3-methylbutyl)-N-(4-methylphenyl)sulfonylcarbamate
CID 163464803
4-ethoxy-N-(2-hydrazinyl-2-oxoethyl)-N-methylbenzenesulfonamide
CID 45373085

Frequently Asked Questions

What is the IUPAC name of ethyl N-amino-N-[4-[4-[amino(ethoxycarbonyl)sulfamoyl]phenoxy]phenyl]sulfonylcarbamate?
The IUPAC name of ethyl N-amino-N-[4-[4-[amino(ethoxycarbonyl)sulfamoyl]phenoxy]phenyl]sulfonylcarbamate (CID 54547701) is ethyl N-amino-N-[4-[4-[amino(ethoxycarbonyl)sulfamoyl]phenoxy]phenyl]sulfonylcarbamate.
What is the SMILES notation for ethyl N-amino-N-[4-[4-[amino(ethoxycarbonyl)sulfamoyl]phenoxy]phenyl]sulfonylcarbamate?
The canonical SMILES for ethyl N-amino-N-[4-[4-[amino(ethoxycarbonyl)sulfamoyl]phenoxy]phenyl]sulfonylcarbamate is CCOC(=O)N(N)S(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)N(N)C(=O)OCC)cc2)cc1.
What is the InChIKey of ethyl N-amino-N-[4-[4-[amino(ethoxycarbonyl)sulfamoyl]phenoxy]phenyl]sulfonylcarbamate?
The InChIKey is ZHSALYDOOYAQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O9S2/c1-3-29-17(23)21(19)32(25,26)15-9-5-13(6-10-15)31-14-7-11-16(12-8-14)33(27,28)22(20)18(24)30-4-2/h5-12H,3-4,19-20H2,1-2H3.
What are the key properties of ethyl N-amino-N-[4-[4-[amino(ethoxycarbonyl)sulfamoyl]phenoxy]phenyl]sulfonylcarbamate?
ethyl N-amino-N-[4-[4-[amino(ethoxycarbonyl)sulfamoyl]phenoxy]phenyl]sulfonylcarbamate has a molecular weight of 502.53 g/mol, XLogP of 1.52, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-amino-N-[4-[4-[amino(ethoxycarbonyl)sulfamoyl]phenoxy]phenyl]sulfonylcarbamate is sourced from PubChem (CID 54547701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).