4-ethyl-3-methyl-N-[2-[4-[methyl-[(4-methylcyclohexyl)carbamoyl]sulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide

C25H36N4O5S — CID 70809341

IUPAC4-ethyl-3-methyl-N-[2-[4-[methyl-[(4-methylcyclohexyl)carbamoyl]sulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide
SMILESCCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)N(C)C(=O)NC3CCC(C)CC3)cc2)C1=O
InChIInChI=1S/C25H36N4O5S/c1-5-22-18(3)16-29(23(22)30)24(31)26-15-14-19-8-12-21(13-9-19)35(33,34)28(4)25(32)27-20-10-6-17(2)7-11-20/h8-9,12-13,17,20H,5-7,10-11,14-16H2,1-4H3,(H,26,31)(H,27,32)
InChIKeyRDBIADVLPSFUHZ-UHFFFAOYSA-N
MW504.65 g/mol
LogP3.42
Rot. Bonds7

About 4-ethyl-3-methyl-N-[2-[4-[methyl-[(4-methylcyclohexyl)carbamoyl]sulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide

4-ethyl-3-methyl-N-[2-[4-[methyl-[(4-methylcyclohexyl)carbamoyl]sulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide (PubChem CID 70809341) has the molecular formula C25H36N4O5S and a molecular weight of 504.65 g/mol. Its IUPAC name is 4-ethyl-3-methyl-N-[2-[4-[methyl-[(4-methylcyclohexyl)carbamoyl]sulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide.

Molecular Properties

Compound Name4-ethyl-3-methyl-N-[2-[4-[methyl-[(4-methylcyclohexyl)carbamoyl]sulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide
PubChem CID70809341
Molecular FormulaC25H36N4O5S
Molecular Weight504.65 g/mol
Exact Mass504.24
IUPAC Name4-ethyl-3-methyl-N-[2-[4-[methyl-[(4-methylcyclohexyl)carbamoyl]sulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide
SMILESCCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)N(C)C(=O)NC3CCC(C)CC3)cc2)C1=O
InChIInChI=1S/C25H36N4O5S/c1-5-22-18(3)16-29(23(22)30)24(31)26-15-14-19-8-12-21(13-9-19)35(33,34)28(4)25(32)27-20-10-6-17(2)7-11-20/h8-9,12-13,17,20H,5-7,10-11,14-16H2,1-4H3,(H,26,31)(H,27,32)
InChIKeyRDBIADVLPSFUHZ-UHFFFAOYSA-N
XLogP3.42
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.65
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
[[4-[[[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonyl-methylcarbamoyl]amino]cyclohexyl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 176736325
methyl 4-[[4-[2-[(4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carbonyl)amino]ethyl]phenyl]sulfonylcarbamoylamino]cyclohexane-1-carboxylate
CID 176736344
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
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
4-ethyl-N-[2-[2-fluoro-4-[[(4-methylcyclohexyl)carbamoylamino]-methylidene-oxo-λ6-sulfanyl]phenyl]ethyl]-3-methyl-5-oxo-2H-pyrrole-1-carboxamide
CID 87413551
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
N-[2-[4-[cyclohexylcarbamoyl(sulfanyl)sulfamoyl]phenyl]ethyl]-3-oxo-1H-isoindole-2-carboxamide
CID 88772732
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-(2-sulfamoylphenyl)ethyl]-2H-pyrrole-1-carboxamide
CID 163202805
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

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-methyl-N-[2-[4-[methyl-[(4-methylcyclohexyl)carbamoyl]sulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide?
The IUPAC name of 4-ethyl-3-methyl-N-[2-[4-[methyl-[(4-methylcyclohexyl)carbamoyl]sulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide (CID 70809341) is 4-ethyl-3-methyl-N-[2-[4-[methyl-[(4-methylcyclohexyl)carbamoyl]sulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide.
What is the SMILES notation for 4-ethyl-3-methyl-N-[2-[4-[methyl-[(4-methylcyclohexyl)carbamoyl]sulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide?
The canonical SMILES for 4-ethyl-3-methyl-N-[2-[4-[methyl-[(4-methylcyclohexyl)carbamoyl]sulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide is CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)N(C)C(=O)NC3CCC(C)CC3)cc2)C1=O.
What is the InChIKey of 4-ethyl-3-methyl-N-[2-[4-[methyl-[(4-methylcyclohexyl)carbamoyl]sulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide?
The InChIKey is RDBIADVLPSFUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O5S/c1-5-22-18(3)16-29(23(22)30)24(31)26-15-14-19-8-12-21(13-9-19)35(33,34)28(4)25(32)27-20-10-6-17(2)7-11-20/h8-9,12-13,17,20H,5-7,10-11,14-16H2,1-4H3,(H,26,31)(H,27,32).
What are the key properties of 4-ethyl-3-methyl-N-[2-[4-[methyl-[(4-methylcyclohexyl)carbamoyl]sulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide?
4-ethyl-3-methyl-N-[2-[4-[methyl-[(4-methylcyclohexyl)carbamoyl]sulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide has a molecular weight of 504.65 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-methyl-N-[2-[4-[methyl-[(4-methylcyclohexyl)carbamoyl]sulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide is sourced from PubChem (CID 70809341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).