[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] (2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate

C27H28ClN3O6S — CID 2509610

IUPAC[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] (2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
SMILESCc1ccc(S(=O)(=O)N[C@@H](C(=O)OCC(=O)N2NC(c3ccc(Cl)cc3)=C[C@@H]2c2ccco2)C(C)C)cc1
InChIInChI=1S/C27H28ClN3O6S/c1-17(2)26(30-38(34,35)21-12-6-18(3)7-13-21)27(33)37-16-25(32)31-23(24-5-4-14-36-24)15-22(29-31)19-8-10-20(28)11-9-19/h4-15,17,23,26,29-30H,16H2,1-3H3/t23-,26-/m1/s1
InChIKeyHWKVYZKVKUKBSC-ZEQKJWHPSA-N
MW558.06 g/mol
LogP4.22
Rot. Bonds9

About [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] (2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate

[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] (2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate (PubChem CID 2509610) has the molecular formula C27H28ClN3O6S and a molecular weight of 558.06 g/mol. Its IUPAC name is [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] (2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate.

Molecular Properties

Compound Name[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] (2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
PubChem CID2509610
Molecular FormulaC27H28ClN3O6S
Molecular Weight558.06 g/mol
Exact Mass557.14
IUPAC Name[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] (2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
SMILESCc1ccc(S(=O)(=O)N[C@@H](C(=O)OCC(=O)N2NC(c3ccc(Cl)cc3)=C[C@@H]2c2ccco2)C(C)C)cc1
InChIInChI=1S/C27H28ClN3O6S/c1-17(2)26(30-38(34,35)21-12-6-18(3)7-13-21)27(33)37-16-25(32)31-23(24-5-4-14-36-24)15-22(29-31)19-8-10-20(28)11-9-19/h4-15,17,23,26,29-30H,16H2,1-3H3/t23-,26-/m1/s1
InChIKeyHWKVYZKVKUKBSC-ZEQKJWHPSA-N
XLogP4.22
TPSA117.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.06
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2490897
[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] benzoate
CID 2366992
[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl]-(2-methylpropyl)azanium
CID 2408005
2-oxopropyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 7567919
[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 51899633
2-chloro-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-1,3-dihydropyrazol-2-yl]ethanone
CID 2405159
[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 2370110
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 3899296
[2-oxo-2-(2,2,6,6-tetramethyl-4-oxopiperidin-1-yl)ethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 24593072
(4-chlorophenyl)methyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 7567916
[2-oxo-2-(propylamino)ethyl] 2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 5026119
[2-(4-methylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2606384

Frequently Asked Questions

What is the IUPAC name of [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] (2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate?
The IUPAC name of [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] (2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate (CID 2509610) is [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] (2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate.
What is the SMILES notation for [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] (2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate?
The canonical SMILES for [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] (2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate is Cc1ccc(S(=O)(=O)N[C@@H](C(=O)OCC(=O)N2NC(c3ccc(Cl)cc3)=C[C@@H]2c2ccco2)C(C)C)cc1.
What is the InChIKey of [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] (2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate?
The InChIKey is HWKVYZKVKUKBSC-ZEQKJWHPSA-N. The full InChI is InChI=1S/C27H28ClN3O6S/c1-17(2)26(30-38(34,35)21-12-6-18(3)7-13-21)27(33)37-16-25(32)31-23(24-5-4-14-36-24)15-22(29-31)19-8-10-20(28)11-9-19/h4-15,17,23,26,29-30H,16H2,1-3H3/t23-,26-/m1/s1.
What are the key properties of [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] (2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate?
[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] (2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate has a molecular weight of 558.06 g/mol, XLogP of 4.22, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] (2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate is sourced from PubChem (CID 2509610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).