4-ethyl-5,5-difluoro-3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-2H-pyrrole-1-carboxamide

C24H34F2N4O4S — CID 20806540

IUPAC4-ethyl-5,5-difluoro-3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-2H-pyrrole-1-carboxamide
SMILESCCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCC(C)CC3)cc2)C1(F)F
InChIInChI=1S/C24H34F2N4O4S/c1-4-21-17(3)15-30(24(21,25)26)23(32)27-14-13-18-7-11-20(12-8-18)35(33,34)29-22(31)28-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,27,32)(H2,28,29,31)
InChIKeyLEURVEGFCHGCEE-UHFFFAOYSA-N
MW512.62 g/mol
LogP4.14
Rot. Bonds7

About 4-ethyl-5,5-difluoro-3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-2H-pyrrole-1-carboxamide

4-ethyl-5,5-difluoro-3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-2H-pyrrole-1-carboxamide (PubChem CID 20806540) has the molecular formula C24H34F2N4O4S and a molecular weight of 512.62 g/mol. Its IUPAC name is 4-ethyl-5,5-difluoro-3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-2H-pyrrole-1-carboxamide.

Molecular Properties

Compound Name4-ethyl-5,5-difluoro-3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-2H-pyrrole-1-carboxamide
PubChem CID20806540
Molecular FormulaC24H34F2N4O4S
Molecular Weight512.62 g/mol
Exact Mass512.23
IUPAC Name4-ethyl-5,5-difluoro-3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-2H-pyrrole-1-carboxamide
SMILESCCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCC(C)CC3)cc2)C1(F)F
InChIInChI=1S/C24H34F2N4O4S/c1-4-21-17(3)15-30(24(21,25)26)23(32)27-14-13-18-7-11-20(12-8-18)35(33,34)29-22(31)28-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,27,32)(H2,28,29,31)
InChIKeyLEURVEGFCHGCEE-UHFFFAOYSA-N
XLogP4.14
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.62
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1H-Pyrrole-1-carboxamide, 3-ethyl-2,5-dihydro-4-methyl-N-2-4-(trans-4-methylcyclohexyl)aminocarbonylaminosulfonylphenylethyl-2-oxo-
CID 3476
Glycyclamide
CID 12628
4-(2-((Cyclohexylcarbamoyl)amino)ethyl)benzenesulfonamide
CID 841429
Tosifen
CID 36102
1-[1-[4-[Benzenesulfonyl(methyl)amino]-3-phenyl-butyl]-4-piperidyl]-3-methyl-urea
CID 478439
1-[(1S)-1-phenylethyl]-3-[3-(4-sulfamoylphenyl)propyl]urea
CID 127045089
Sch 11973
CID 193147
Benzenesulfonamide, N-[4-[4-[ethyl[(methylamino)carbonyl]amino]-1-piperidinyl]-2-phenylbutyl]-N-methyl-
CID 486608
1-(4-Methylphenyl)sulfonyl-3-[2-(4-sulfamoylphenyl)ethyl]urea
CID 1989902
1-[1-(4-Fluorophenyl)ethyl]-3-(4-methylphenyl)sulfonylurea
CID 16310878
3-((4-Methylphenyl)sulfonyl)-1-(2-phenylethyl)urea
CID 367471
1-[4-[2-(Benzenesulfonamido)ethyl]phenyl]sulfonyl-3-(4-methylcyclohexyl)urea
CID 44565119

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5,5-difluoro-3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-2H-pyrrole-1-carboxamide?
The IUPAC name of 4-ethyl-5,5-difluoro-3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-2H-pyrrole-1-carboxamide (CID 20806540) is 4-ethyl-5,5-difluoro-3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-2H-pyrrole-1-carboxamide.
What is the SMILES notation for 4-ethyl-5,5-difluoro-3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-2H-pyrrole-1-carboxamide?
The canonical SMILES for 4-ethyl-5,5-difluoro-3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-2H-pyrrole-1-carboxamide is CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCC(C)CC3)cc2)C1(F)F.
What is the InChIKey of 4-ethyl-5,5-difluoro-3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-2H-pyrrole-1-carboxamide?
The InChIKey is LEURVEGFCHGCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34F2N4O4S/c1-4-21-17(3)15-30(24(21,25)26)23(32)27-14-13-18-7-11-20(12-8-18)35(33,34)29-22(31)28-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,27,32)(H2,28,29,31).
What are the key properties of 4-ethyl-5,5-difluoro-3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-2H-pyrrole-1-carboxamide?
4-ethyl-5,5-difluoro-3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-2H-pyrrole-1-carboxamide has a molecular weight of 512.62 g/mol, XLogP of 4.14, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5,5-difluoro-3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-2H-pyrrole-1-carboxamide is sourced from PubChem (CID 20806540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).