3-ethyl-N-[2-[4-[(4-ethylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-4-methyl-2,5-dihydropyrrole-1-carboxamide

C25H38N4O4S — CID 102056034

IUPAC3-ethyl-N-[2-[4-[(4-ethylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-4-methyl-2,5-dihydropyrrole-1-carboxamide
SMILESCCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCC(CC)CC3)cc2)C1
InChIInChI=1S/C25H38N4O4S/c1-4-19-6-10-22(11-7-19)27-24(30)28-34(32,33)23-12-8-20(9-13-23)14-15-26-25(31)29-16-18(3)21(5-2)17-29/h8-9,12-13,19,22H,4-7,10-11,14-17H2,1-3H3,(H,26,31)(H2,27,28,30)
InChIKeyGVYQVSKXBYUUQK-UHFFFAOYSA-N
MW490.67 g/mol
LogP3.94
Rot. Bonds8

About 3-ethyl-N-[2-[4-[(4-ethylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-4-methyl-2,5-dihydropyrrole-1-carboxamide

3-ethyl-N-[2-[4-[(4-ethylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-4-methyl-2,5-dihydropyrrole-1-carboxamide (PubChem CID 102056034) has the molecular formula C25H38N4O4S and a molecular weight of 490.67 g/mol. Its IUPAC name is 3-ethyl-N-[2-[4-[(4-ethylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-4-methyl-2,5-dihydropyrrole-1-carboxamide.

Molecular Properties

Compound Name3-ethyl-N-[2-[4-[(4-ethylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-4-methyl-2,5-dihydropyrrole-1-carboxamide
PubChem CID102056034
Molecular FormulaC25H38N4O4S
Molecular Weight490.67 g/mol
Exact Mass490.26
IUPAC Name3-ethyl-N-[2-[4-[(4-ethylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-4-methyl-2,5-dihydropyrrole-1-carboxamide
SMILESCCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCC(CC)CC3)cc2)C1
InChIInChI=1S/C25H38N4O4S/c1-4-19-6-10-22(11-7-19)27-24(30)28-34(32,33)23-12-8-20(9-13-23)14-15-26-25(31)29-16-18(3)21(5-2)17-29/h8-9,12-13,19,22H,4-7,10-11,14-17H2,1-3H3,(H,26,31)(H2,27,28,30)
InChIKeyGVYQVSKXBYUUQK-UHFFFAOYSA-N
XLogP3.94
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.67
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonylcarbamoylamino]cyclohexane-1-carboxylate
CID 176736344
[4-[[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonylcarbamoylamino]cyclohexyl]methyl N-cyclopropylcarbamate
CID 176736331
N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]acetamide
CID 10666666
N-[2-[4-[[4-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclohexyl]carbamoylsulfamoyl]phenyl]ethyl]-4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carboxamide
CID 176736322
1-cyclohexyl-3-(4-ethylphenyl)sulfonylurea
CID 10495173
4-ethyl-3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide;4-methylcyclohexan-1-amine;methyl N-[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonylcarbamate;triiodovanadium;hydroiodide
CID 161482197
N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2,3,4,5,6-pentafluorobenzamide
CID 10346554
N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-3-oxo-1H-isoindole-2-carboxamide;methoxymethane
CID 21162344
methyl 5-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethylcarbamoyl]pyrazine-2-carboxylate
CID 59767886
N-[2-[4-[(3-methylcyclopentyl)carbamoylsulfamoyl]phenyl]ethyl]-3-oxo-1H-isoindole-2-carboxamide
CID 56638621
1-cyclopentyl-3-[2-(4-ethylsulfonylphenyl)ethyl]urea
CID 110776114
N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxy-5-methylbenzamide
CID 44567440

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[2-[4-[(4-ethylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-4-methyl-2,5-dihydropyrrole-1-carboxamide?
The IUPAC name of 3-ethyl-N-[2-[4-[(4-ethylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-4-methyl-2,5-dihydropyrrole-1-carboxamide (CID 102056034) is 3-ethyl-N-[2-[4-[(4-ethylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-4-methyl-2,5-dihydropyrrole-1-carboxamide.
What is the SMILES notation for 3-ethyl-N-[2-[4-[(4-ethylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-4-methyl-2,5-dihydropyrrole-1-carboxamide?
The canonical SMILES for 3-ethyl-N-[2-[4-[(4-ethylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-4-methyl-2,5-dihydropyrrole-1-carboxamide is CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCC(CC)CC3)cc2)C1.
What is the InChIKey of 3-ethyl-N-[2-[4-[(4-ethylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-4-methyl-2,5-dihydropyrrole-1-carboxamide?
The InChIKey is GVYQVSKXBYUUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O4S/c1-4-19-6-10-22(11-7-19)27-24(30)28-34(32,33)23-12-8-20(9-13-23)14-15-26-25(31)29-16-18(3)21(5-2)17-29/h8-9,12-13,19,22H,4-7,10-11,14-17H2,1-3H3,(H,26,31)(H2,27,28,30).
What are the key properties of 3-ethyl-N-[2-[4-[(4-ethylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-4-methyl-2,5-dihydropyrrole-1-carboxamide?
3-ethyl-N-[2-[4-[(4-ethylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-4-methyl-2,5-dihydropyrrole-1-carboxamide has a molecular weight of 490.67 g/mol, XLogP of 3.94, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[2-[4-[(4-ethylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-4-methyl-2,5-dihydropyrrole-1-carboxamide is sourced from PubChem (CID 102056034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).