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

C29H34N4O5S — CID 122499873

IUPAC4-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
SMILESCCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)cc2)C1=O
InChIInChI=1S/C29H34N4O5S/c1-3-23-18(2)17-33(27(23)34)29(36)30-15-14-19-10-12-22(13-11-19)39(37,38)32-28(35)31-26-24-8-4-6-20(24)16-21-7-5-9-25(21)26/h10-13,16H,3-9,14-15,17H2,1-2H3,(H,30,36)(H2,31,32,35)
InChIKeyYCXZAPBZADBMQO-UHFFFAOYSA-N
MW550.68 g/mol
LogP4.00
Rot. Bonds7

About 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

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 (PubChem CID 122499873) has the molecular formula C29H34N4O5S and a molecular weight of 550.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID122499873
Molecular FormulaC29H34N4O5S
Molecular Weight550.68 g/mol
Exact Mass550.22
IUPAC Name4-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
SMILESCCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)cc2)C1=O
InChIInChI=1S/C29H34N4O5S/c1-3-23-18(2)17-33(27(23)34)29(36)30-15-14-19-10-12-22(13-11-19)39(37,38)32-28(35)31-26-24-8-4-6-20(24)16-21-7-5-9-25(21)26/h10-13,16H,3-9,14-15,17H2,1-2H3,(H,30,36)(H2,31,32,35)
InChIKeyYCXZAPBZADBMQO-UHFFFAOYSA-N
XLogP4.00
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.68
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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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
N-[2-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)phenyl]ethyl]-1-methylpiperidine-4-carboxamide
CID 142478770
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
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-[2-(1-phenylethylcarbamoylamino)ethyl]phenyl]sulfonylurea
CID 142478874
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
3-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)phenyl]-N-prop-2-ynylpropanamide
CID 122480713
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-[[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-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)phenyl]ethyl]-2-(3-methoxyanilino)acetamide
CID 154966711
4-ethyl-3-methyl-N-[2-[4-[methyl-[(4-methylcyclohexyl)carbamoyl]sulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide
CID 70809341
1-[[1-[2-(dimethylamino)ethyl]-6-oxo-3-pyridinyl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 137402954

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)cc2)C1=O.
What is the InChIKey of 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?
The InChIKey is YCXZAPBZADBMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O5S/c1-3-23-18(2)17-33(27(23)34)29(36)30-15-14-19-10-12-22(13-11-19)39(37,38)32-28(35)31-26-24-8-4-6-20(24)16-21-7-5-9-25(21)26/h10-13,16H,3-9,14-15,17H2,1-2H3,(H,30,36)(H2,31,32,35).
What are the key properties of 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?
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 has a molecular weight of 550.68 g/mol, XLogP of 4.00, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122499873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).