2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(2,5-dioxoimidazolidin-4-ylidene)methyl]pyrazin-2-yl]propanamide

C23H24ClN5O5S — CID 67482418

IUPAC2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(2,5-dioxoimidazolidin-4-ylidene)methyl]pyrazin-2-yl]propanamide
SMILESCS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2cnc(C=C3NC(=O)NC3=O)cn2)cc1Cl
InChIInChI=1S/C23H24ClN5O5S/c1-35(33,34)19-7-6-14(9-17(19)24)16(8-13-4-2-3-5-13)21(30)28-20-12-25-15(11-26-20)10-18-22(31)29-23(32)27-18/h6-7,9-13,16H,2-5,8H2,1H3,(H,26,28,30)(H2,27,29,31,32)
InChIKeyTZHIHYNCNFQBQB-UHFFFAOYSA-N
MW518.00 g/mol
LogP3.02
Rot. Bonds7

About 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(2,5-dioxoimidazolidin-4-ylidene)methyl]pyrazin-2-yl]propanamide

2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(2,5-dioxoimidazolidin-4-ylidene)methyl]pyrazin-2-yl]propanamide (PubChem CID 67482418) has the molecular formula C23H24ClN5O5S and a molecular weight of 518.00 g/mol. Its IUPAC name is 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(2,5-dioxoimidazolidin-4-ylidene)methyl]pyrazin-2-yl]propanamide.

Molecular Properties

Compound Name2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(2,5-dioxoimidazolidin-4-ylidene)methyl]pyrazin-2-yl]propanamide
PubChem CID67482418
Molecular FormulaC23H24ClN5O5S
Molecular Weight518.00 g/mol
Exact Mass517.12
IUPAC Name2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(2,5-dioxoimidazolidin-4-ylidene)methyl]pyrazin-2-yl]propanamide
SMILESCS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2cnc(C=C3NC(=O)NC3=O)cn2)cc1Cl
InChIInChI=1S/C23H24ClN5O5S/c1-35(33,34)19-7-6-14(9-17(19)24)16(8-13-4-2-3-5-13)21(30)28-20-12-25-15(11-26-20)10-18-22(31)29-23(32)27-18/h6-7,9-13,16H,2-5,8H2,1H3,(H,26,28,30)(H2,27,29,31,32)
InChIKeyTZHIHYNCNFQBQB-UHFFFAOYSA-N
XLogP3.02
TPSA147.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.00
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(2,5-dioxoimidazolidin-4-ylidene)methyl]pyrazin-2-yl]propanamide?
The IUPAC name of 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(2,5-dioxoimidazolidin-4-ylidene)methyl]pyrazin-2-yl]propanamide (CID 67482418) is 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(2,5-dioxoimidazolidin-4-ylidene)methyl]pyrazin-2-yl]propanamide.
What is the SMILES notation for 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(2,5-dioxoimidazolidin-4-ylidene)methyl]pyrazin-2-yl]propanamide?
The canonical SMILES for 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(2,5-dioxoimidazolidin-4-ylidene)methyl]pyrazin-2-yl]propanamide is CS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2cnc(C=C3NC(=O)NC3=O)cn2)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(2,5-dioxoimidazolidin-4-ylidene)methyl]pyrazin-2-yl]propanamide?
The InChIKey is TZHIHYNCNFQBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O5S/c1-35(33,34)19-7-6-14(9-17(19)24)16(8-13-4-2-3-5-13)21(30)28-20-12-25-15(11-26-20)10-18-22(31)29-23(32)27-18/h6-7,9-13,16H,2-5,8H2,1H3,(H,26,28,30)(H2,27,29,31,32).
What are the key properties of 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(2,5-dioxoimidazolidin-4-ylidene)methyl]pyrazin-2-yl]propanamide?
2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(2,5-dioxoimidazolidin-4-ylidene)methyl]pyrazin-2-yl]propanamide has a molecular weight of 518.00 g/mol, XLogP of 3.02, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(2,5-dioxoimidazolidin-4-ylidene)methyl]pyrazin-2-yl]propanamide is sourced from PubChem (CID 67482418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).