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

C24H28N4O5S2 — CID 88772732

IUPACN-[2-[4-[cyclohexylcarbamoyl(sulfanyl)sulfamoyl]phenyl]ethyl]-3-oxo-1H-isoindole-2-carboxamide
SMILESO=C(NCCc1ccc(S(=O)(=O)N(S)C(=O)NC2CCCCC2)cc1)N1Cc2ccccc2C1=O
InChIInChI=1S/C24H28N4O5S2/c29-22-21-9-5-4-6-18(21)16-27(22)23(30)25-15-14-17-10-12-20(13-11-17)35(32,33)28(34)24(31)26-19-7-2-1-3-8-19/h4-6,9-13,19,34H,1-3,7-8,14-16H2,(H,25,30)(H,26,31)
InChIKeyLUZURNKBWPNSMF-UHFFFAOYSA-N
MW516.65 g/mol
LogP3.47
Rot. Bonds6

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

N-[2-[4-[cyclohexylcarbamoyl(sulfanyl)sulfamoyl]phenyl]ethyl]-3-oxo-1H-isoindole-2-carboxamide (PubChem CID 88772732) has the molecular formula C24H28N4O5S2 and a molecular weight of 516.65 g/mol. Its IUPAC name is N-[2-[4-[cyclohexylcarbamoyl(sulfanyl)sulfamoyl]phenyl]ethyl]-3-oxo-1H-isoindole-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[cyclohexylcarbamoyl(sulfanyl)sulfamoyl]phenyl]ethyl]-3-oxo-1H-isoindole-2-carboxamide
PubChem CID88772732
Molecular FormulaC24H28N4O5S2
Molecular Weight516.65 g/mol
Exact Mass516.15
IUPAC NameN-[2-[4-[cyclohexylcarbamoyl(sulfanyl)sulfamoyl]phenyl]ethyl]-3-oxo-1H-isoindole-2-carboxamide
SMILESO=C(NCCc1ccc(S(=O)(=O)N(S)C(=O)NC2CCCCC2)cc1)N1Cc2ccccc2C1=O
InChIInChI=1S/C24H28N4O5S2/c29-22-21-9-5-4-6-18(21)16-27(22)23(30)25-15-14-17-10-12-20(13-11-17)35(32,33)28(34)24(31)26-19-7-2-1-3-8-19/h4-6,9-13,19,34H,1-3,7-8,14-16H2,(H,25,30)(H,26,31)
InChIKeyLUZURNKBWPNSMF-UHFFFAOYSA-N
XLogP3.47
TPSA115.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.65
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-3-oxo-1H-isoindole-2-carboxamide;methoxymethane
CID 21162344
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-(butylcarbamoylsulfamoyl)phenyl]ethyl]-3-oxo-1H-isoindole-2-carboxamide
CID 21162325
4-ethyl-3-methyl-N-[2-[4-[methyl-[(4-methylcyclohexyl)carbamoyl]sulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide
CID 70809341
6-methyl-3-oxo-N-[2-(4-sulfamoylphenyl)ethyl]-1H-isoindole-2-carboxamide
CID 21162372
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonyl-[(4-methylcyclohexyl)carbamoyl]amino]-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 163918119
1-N'-cycloheptyl-1-N-(2-phenylethyl)cyclopropane-1,1-dicarboxamide
CID 108977110
N'-cyclohexyl-N-[2-(4-sulfamoylphenyl)ethyl]propanediamide
CID 108942543
1-cyclohexyl-3-[2-(3-oxo-1H-isoindol-2-yl)ethyl]thiourea
CID 726999
N-cyclooctyl-3-methyl-1-oxo-2-(2-phenylethyl)-4H-isoquinoline-3-carboxamide
CID 20885762
1-cyclopentyl-3-[2-(4-ethylsulfonylphenyl)ethyl]urea
CID 110776114

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[cyclohexylcarbamoyl(sulfanyl)sulfamoyl]phenyl]ethyl]-3-oxo-1H-isoindole-2-carboxamide?
The IUPAC name of N-[2-[4-[cyclohexylcarbamoyl(sulfanyl)sulfamoyl]phenyl]ethyl]-3-oxo-1H-isoindole-2-carboxamide (CID 88772732) is N-[2-[4-[cyclohexylcarbamoyl(sulfanyl)sulfamoyl]phenyl]ethyl]-3-oxo-1H-isoindole-2-carboxamide.
What is the SMILES notation for N-[2-[4-[cyclohexylcarbamoyl(sulfanyl)sulfamoyl]phenyl]ethyl]-3-oxo-1H-isoindole-2-carboxamide?
The canonical SMILES for N-[2-[4-[cyclohexylcarbamoyl(sulfanyl)sulfamoyl]phenyl]ethyl]-3-oxo-1H-isoindole-2-carboxamide is O=C(NCCc1ccc(S(=O)(=O)N(S)C(=O)NC2CCCCC2)cc1)N1Cc2ccccc2C1=O.
What is the InChIKey of N-[2-[4-[cyclohexylcarbamoyl(sulfanyl)sulfamoyl]phenyl]ethyl]-3-oxo-1H-isoindole-2-carboxamide?
The InChIKey is LUZURNKBWPNSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O5S2/c29-22-21-9-5-4-6-18(21)16-27(22)23(30)25-15-14-17-10-12-20(13-11-17)35(32,33)28(34)24(31)26-19-7-2-1-3-8-19/h4-6,9-13,19,34H,1-3,7-8,14-16H2,(H,25,30)(H,26,31).
What are the key properties of N-[2-[4-[cyclohexylcarbamoyl(sulfanyl)sulfamoyl]phenyl]ethyl]-3-oxo-1H-isoindole-2-carboxamide?
N-[2-[4-[cyclohexylcarbamoyl(sulfanyl)sulfamoyl]phenyl]ethyl]-3-oxo-1H-isoindole-2-carboxamide has a molecular weight of 516.65 g/mol, XLogP of 3.47, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[cyclohexylcarbamoyl(sulfanyl)sulfamoyl]phenyl]ethyl]-3-oxo-1H-isoindole-2-carboxamide is sourced from PubChem (CID 88772732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).