N-[2-[4-(carbamoylsulfamoyl)phenyl]ethyl]-3-oxo-1H-isoindole-2-carboxamide

C18H18N4O5S — CID 70578684

IUPACN-[2-[4-(carbamoylsulfamoyl)phenyl]ethyl]-3-oxo-1H-isoindole-2-carboxamide
SMILESNC(=O)NS(=O)(=O)c1ccc(CCNC(=O)N2Cc3ccccc3C2=O)cc1
InChIInChI=1S/C18H18N4O5S/c19-17(24)21-28(26,27)14-7-5-12(6-8-14)9-10-20-18(25)22-11-13-3-1-2-4-15(13)16(22)23/h1-8H,9-11H2,(H,20,25)(H3,19,21,24)
InChIKeyHVJGAIJSRGTSIX-UHFFFAOYSA-N
MW402.43 g/mol
LogP0.95
Rot. Bonds5

About N-[2-[4-(carbamoylsulfamoyl)phenyl]ethyl]-3-oxo-1H-isoindole-2-carboxamide

N-[2-[4-(carbamoylsulfamoyl)phenyl]ethyl]-3-oxo-1H-isoindole-2-carboxamide (PubChem CID 70578684) has the molecular formula C18H18N4O5S and a molecular weight of 402.43 g/mol. Its IUPAC name is N-[2-[4-(carbamoylsulfamoyl)phenyl]ethyl]-3-oxo-1H-isoindole-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(carbamoylsulfamoyl)phenyl]ethyl]-3-oxo-1H-isoindole-2-carboxamide
PubChem CID70578684
Molecular FormulaC18H18N4O5S
Molecular Weight402.43 g/mol
Exact Mass402.10
IUPAC NameN-[2-[4-(carbamoylsulfamoyl)phenyl]ethyl]-3-oxo-1H-isoindole-2-carboxamide
SMILESNC(=O)NS(=O)(=O)c1ccc(CCNC(=O)N2Cc3ccccc3C2=O)cc1
InChIInChI=1S/C18H18N4O5S/c19-17(24)21-28(26,27)14-7-5-12(6-8-14)9-10-20-18(25)22-11-13-3-1-2-4-15(13)16(22)23/h1-8H,9-11H2,(H,20,25)(H3,19,21,24)
InChIKeyHVJGAIJSRGTSIX-UHFFFAOYSA-N
XLogP0.95
TPSA138.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[4-(butylcarbamoylsulfamoyl)phenyl]ethyl]-3-oxo-1H-isoindole-2-carboxamide
CID 21162325
N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-3-oxo-1H-isoindole-2-carboxamide;methoxymethane
CID 21162344
N-[2-[4-[(3-methylcyclopentyl)carbamoylsulfamoyl]phenyl]ethyl]-3-oxo-1H-isoindole-2-carboxamide
CID 56638621
N-[2-[4-[cyclohexylcarbamoyl(sulfanyl)sulfamoyl]phenyl]ethyl]-3-oxo-1H-isoindole-2-carboxamide
CID 88772732
6-methyl-3-oxo-N-[2-(4-sulfamoylphenyl)ethyl]-1H-isoindole-2-carboxamide
CID 21162372
ethyl N-[4-[2-[[3-methyl-5-oxo-4-(1,1,2,2,2-pentadeuterioethyl)-2H-pyrrole-1-carbonyl]amino]ethyl]phenyl]sulfonylcarbamate
CID 46781538
N-methyl-3-oxo-1H-isoindole-2-carboxamide
CID 90890545
N-[2-[4-[(3-methylcyclopentyl)carbamoylsulfamoyl]phenyl]ethyl]-6-oxo-4H-thieno[2,3-c]pyrrole-5-carboxamide
CID 56613543
4-ethyl-N-[2-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)phenyl]ethyl]-3-methyl-5-oxo-2H-pyrrole-1-carboxamide
CID 122499873
4-ethyl-3-methyl-5-oxo-N-[2-(4-pyrrol-1-ylsulfonylphenyl)ethyl]-2H-pyrrole-1-carboxamide
CID 166444899
[4-[[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonylcarbamoylamino]cyclohexyl]methyl N-cyclopropylcarbamate
CID 176736331
methyl 4-[[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonylcarbamoylamino]cyclohexane-1-carboxylate
CID 176736344

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(carbamoylsulfamoyl)phenyl]ethyl]-3-oxo-1H-isoindole-2-carboxamide?
The IUPAC name of N-[2-[4-(carbamoylsulfamoyl)phenyl]ethyl]-3-oxo-1H-isoindole-2-carboxamide (CID 70578684) is N-[2-[4-(carbamoylsulfamoyl)phenyl]ethyl]-3-oxo-1H-isoindole-2-carboxamide.
What is the SMILES notation for N-[2-[4-(carbamoylsulfamoyl)phenyl]ethyl]-3-oxo-1H-isoindole-2-carboxamide?
The canonical SMILES for N-[2-[4-(carbamoylsulfamoyl)phenyl]ethyl]-3-oxo-1H-isoindole-2-carboxamide is NC(=O)NS(=O)(=O)c1ccc(CCNC(=O)N2Cc3ccccc3C2=O)cc1.
What is the InChIKey of N-[2-[4-(carbamoylsulfamoyl)phenyl]ethyl]-3-oxo-1H-isoindole-2-carboxamide?
The InChIKey is HVJGAIJSRGTSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O5S/c19-17(24)21-28(26,27)14-7-5-12(6-8-14)9-10-20-18(25)22-11-13-3-1-2-4-15(13)16(22)23/h1-8H,9-11H2,(H,20,25)(H3,19,21,24).
What are the key properties of N-[2-[4-(carbamoylsulfamoyl)phenyl]ethyl]-3-oxo-1H-isoindole-2-carboxamide?
N-[2-[4-(carbamoylsulfamoyl)phenyl]ethyl]-3-oxo-1H-isoindole-2-carboxamide has a molecular weight of 402.43 g/mol, XLogP of 0.95, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(carbamoylsulfamoyl)phenyl]ethyl]-3-oxo-1H-isoindole-2-carboxamide is sourced from PubChem (CID 70578684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).