2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-[(4-methylsulfonylphenyl)methyl]pyrazol-3-yl]propanamide

C26H30ClN3O5S2 — CID 67191233

IUPAC2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-[(4-methylsulfonylphenyl)methyl]pyrazol-3-yl]propanamide
SMILESCS(=O)(=O)c1ccc(Cn2ccc(NC(=O)C(CC3CCCC3)c3ccc(S(C)(=O)=O)c(Cl)c3)n2)cc1
InChIInChI=1S/C26H30ClN3O5S2/c1-36(32,33)21-10-7-19(8-11-21)17-30-14-13-25(29-30)28-26(31)22(15-18-5-3-4-6-18)20-9-12-24(23(27)16-20)37(2,34)35/h7-14,16,18,22H,3-6,15,17H2,1-2H3,(H,28,29,31)
InChIKeyIKGMOWROQTUWQE-UHFFFAOYSA-N
MW564.13 g/mol
LogP4.69
Rot. Bonds9

About 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-[(4-methylsulfonylphenyl)methyl]pyrazol-3-yl]propanamide

2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-[(4-methylsulfonylphenyl)methyl]pyrazol-3-yl]propanamide (PubChem CID 67191233) has the molecular formula C26H30ClN3O5S2 and a molecular weight of 564.13 g/mol. Its IUPAC name is 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-[(4-methylsulfonylphenyl)methyl]pyrazol-3-yl]propanamide.

Molecular Properties

Compound Name2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-[(4-methylsulfonylphenyl)methyl]pyrazol-3-yl]propanamide
PubChem CID67191233
Molecular FormulaC26H30ClN3O5S2
Molecular Weight564.13 g/mol
Exact Mass563.13
IUPAC Name2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-[(4-methylsulfonylphenyl)methyl]pyrazol-3-yl]propanamide
SMILESCS(=O)(=O)c1ccc(Cn2ccc(NC(=O)C(CC3CCCC3)c3ccc(S(C)(=O)=O)c(Cl)c3)n2)cc1
InChIInChI=1S/C26H30ClN3O5S2/c1-36(32,33)21-10-7-19(8-11-21)17-30-14-13-25(29-30)28-26(31)22(15-18-5-3-4-6-18)20-9-12-24(23(27)16-20)37(2,34)35/h7-14,16,18,22H,3-6,15,17H2,1-2H3,(H,28,29,31)
InChIKeyIKGMOWROQTUWQE-UHFFFAOYSA-N
XLogP4.69
TPSA115.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.13
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-chloro-4-methylsulfonylphenyl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-cyclopentylpropanamide
CID 67188657
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]propanamide
CID 67188862
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(1-ethylpyrazol-3-yl)propanamide
CID 24889669
(2R)-N-[1-[(3-acetamidophenyl)methyl]pyrazol-3-yl]-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanamide
CID 67188960
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-[(2S)-2-hydroxypropyl]pyrazol-3-yl]propanamide
CID 67192146
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-[[3-(ethylsulfonylamino)phenyl]methyl]pyrazol-3-yl]propanamide
CID 67190048
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(1-methylpyrazol-3-yl)propanamide
CID 67189693
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-(2-methoxyethyl)pyrazol-3-yl]propanamide
CID 67190636
2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-(2-methoxyethyl)pyrazol-3-yl]propanamide
CID 67190634
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-(2,3-dihydroxy-3-methylbutyl)pyrazol-3-yl]propanamide
CID 67189504
2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-[(2R)-2,3-dihydroxypropyl]pyrazol-3-yl]propanamide
CID 67190733
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-(2-methyl-2-triethylsilyloxypropyl)pyrazol-3-yl]propanamide
CID 67189816

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-[(4-methylsulfonylphenyl)methyl]pyrazol-3-yl]propanamide?
The IUPAC name of 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-[(4-methylsulfonylphenyl)methyl]pyrazol-3-yl]propanamide (CID 67191233) is 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-[(4-methylsulfonylphenyl)methyl]pyrazol-3-yl]propanamide.
What is the SMILES notation for 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-[(4-methylsulfonylphenyl)methyl]pyrazol-3-yl]propanamide?
The canonical SMILES for 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-[(4-methylsulfonylphenyl)methyl]pyrazol-3-yl]propanamide is CS(=O)(=O)c1ccc(Cn2ccc(NC(=O)C(CC3CCCC3)c3ccc(S(C)(=O)=O)c(Cl)c3)n2)cc1.
What is the InChIKey of 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-[(4-methylsulfonylphenyl)methyl]pyrazol-3-yl]propanamide?
The InChIKey is IKGMOWROQTUWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O5S2/c1-36(32,33)21-10-7-19(8-11-21)17-30-14-13-25(29-30)28-26(31)22(15-18-5-3-4-6-18)20-9-12-24(23(27)16-20)37(2,34)35/h7-14,16,18,22H,3-6,15,17H2,1-2H3,(H,28,29,31).
What are the key properties of 2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-[(4-methylsulfonylphenyl)methyl]pyrazol-3-yl]propanamide?
2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-[(4-methylsulfonylphenyl)methyl]pyrazol-3-yl]propanamide has a molecular weight of 564.13 g/mol, XLogP of 4.69, 9 rotatable bonds, 1 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-[1-[(4-methylsulfonylphenyl)methyl]pyrazol-3-yl]propanamide is sourced from PubChem (CID 67191233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).