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

C22H26N4O5S — CID 21162325

IUPACN-[2-[4-(butylcarbamoylsulfamoyl)phenyl]ethyl]-3-oxo-1H-isoindole-2-carboxamide
SMILESCCCCNC(=O)NS(=O)(=O)c1ccc(CCNC(=O)N2Cc3ccccc3C2=O)cc1
InChIInChI=1S/C22H26N4O5S/c1-2-3-13-23-21(28)25-32(30,31)18-10-8-16(9-11-18)12-14-24-22(29)26-15-17-6-4-5-7-19(17)20(26)27/h4-11H,2-3,12-15H2,1H3,(H,24,29)(H2,23,25,28)
InChIKeyMKCZBMPKAHBLPS-UHFFFAOYSA-N
MW458.54 g/mol
LogP2.38
Rot. Bonds8

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

N-[2-[4-(butylcarbamoylsulfamoyl)phenyl]ethyl]-3-oxo-1H-isoindole-2-carboxamide (PubChem CID 21162325) has the molecular formula C22H26N4O5S and a molecular weight of 458.54 g/mol. Its IUPAC name is N-[2-[4-(butylcarbamoylsulfamoyl)phenyl]ethyl]-3-oxo-1H-isoindole-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(butylcarbamoylsulfamoyl)phenyl]ethyl]-3-oxo-1H-isoindole-2-carboxamide
PubChem CID21162325
Molecular FormulaC22H26N4O5S
Molecular Weight458.54 g/mol
Exact Mass458.16
IUPAC NameN-[2-[4-(butylcarbamoylsulfamoyl)phenyl]ethyl]-3-oxo-1H-isoindole-2-carboxamide
SMILESCCCCNC(=O)NS(=O)(=O)c1ccc(CCNC(=O)N2Cc3ccccc3C2=O)cc1
InChIInChI=1S/C22H26N4O5S/c1-2-3-13-23-21(28)25-32(30,31)18-10-8-16(9-11-18)12-14-24-22(29)26-15-17-6-4-5-7-19(17)20(26)27/h4-11H,2-3,12-15H2,1H3,(H,24,29)(H2,23,25,28)
InChIKeyMKCZBMPKAHBLPS-UHFFFAOYSA-N
XLogP2.38
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-(carbamoylsulfamoyl)phenyl]ethyl]-3-oxo-1H-isoindole-2-carboxamide
CID 70578684
N-[2-[4-[(3-methylcyclopentyl)carbamoylsulfamoyl]phenyl]ethyl]-3-oxo-1H-isoindole-2-carboxamide
CID 56638621
N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-3-oxo-1H-isoindole-2-carboxamide;methoxymethane
CID 21162344
N-[2-[4-[cyclohexylcarbamoyl(sulfanyl)sulfamoyl]phenyl]ethyl]-3-oxo-1H-isoindole-2-carboxamide
CID 88772732
N-[2-[4-[(3-methylcyclopentyl)carbamoylsulfamoyl]phenyl]ethyl]-6-oxo-4H-thieno[2,3-c]pyrrole-5-carboxamide
CID 56613543
6-methyl-3-oxo-N-[2-(4-sulfamoylphenyl)ethyl]-1H-isoindole-2-carboxamide
CID 21162372
1-(benzenesulfonyl)-3-pentylurea
CID 70503180
zinc 1-butyl-3-(4-methylphenyl)sulfonylurea
CID 54606239
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
methyl 4-[[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonylcarbamoylamino]cyclohexane-1-carboxylate
CID 176736344
1-(4-tert-butylphenyl)sulfonyl-3-(2-phenylethyl)urea
CID 141051809
1-[4-(2-aminoethyl)phenyl]sulfonyl-3-propylurea
CID 12795529

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(butylcarbamoylsulfamoyl)phenyl]ethyl]-3-oxo-1H-isoindole-2-carboxamide?
The IUPAC name of N-[2-[4-(butylcarbamoylsulfamoyl)phenyl]ethyl]-3-oxo-1H-isoindole-2-carboxamide (CID 21162325) is N-[2-[4-(butylcarbamoylsulfamoyl)phenyl]ethyl]-3-oxo-1H-isoindole-2-carboxamide.
What is the SMILES notation for N-[2-[4-(butylcarbamoylsulfamoyl)phenyl]ethyl]-3-oxo-1H-isoindole-2-carboxamide?
The canonical SMILES for N-[2-[4-(butylcarbamoylsulfamoyl)phenyl]ethyl]-3-oxo-1H-isoindole-2-carboxamide is CCCCNC(=O)NS(=O)(=O)c1ccc(CCNC(=O)N2Cc3ccccc3C2=O)cc1.
What is the InChIKey of N-[2-[4-(butylcarbamoylsulfamoyl)phenyl]ethyl]-3-oxo-1H-isoindole-2-carboxamide?
The InChIKey is MKCZBMPKAHBLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O5S/c1-2-3-13-23-21(28)25-32(30,31)18-10-8-16(9-11-18)12-14-24-22(29)26-15-17-6-4-5-7-19(17)20(26)27/h4-11H,2-3,12-15H2,1H3,(H,24,29)(H2,23,25,28).
What are the key properties of N-[2-[4-(butylcarbamoylsulfamoyl)phenyl]ethyl]-3-oxo-1H-isoindole-2-carboxamide?
N-[2-[4-(butylcarbamoylsulfamoyl)phenyl]ethyl]-3-oxo-1H-isoindole-2-carboxamide has a molecular weight of 458.54 g/mol, XLogP of 2.38, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(butylcarbamoylsulfamoyl)phenyl]ethyl]-3-oxo-1H-isoindole-2-carboxamide is sourced from PubChem (CID 21162325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).