[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate

C22H21N3O7S — CID 55926978

IUPAC[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate
SMILESC[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)N1N=C(c2ccco2)CC1c1ccco1
InChIInChI=1S/C22H21N3O7S/c1-15(24-33(28,29)16-7-3-2-4-8-16)22(27)32-14-21(26)25-18(20-10-6-12-31-20)13-17(23-25)19-9-5-11-30-19/h2-12,15,18,24H,13-14H2,1H3/t15-,18?/m0/s1
InChIKeyLKCIKKKKDNSDGS-BUSXIPJBSA-N
MW471.49 g/mol
LogP2.46
Rot. Bonds8

About [2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate

[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate (PubChem CID 55926978) has the molecular formula C22H21N3O7S and a molecular weight of 471.49 g/mol. Its IUPAC name is [2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate.

Molecular Properties

Compound Name[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate
PubChem CID55926978
Molecular FormulaC22H21N3O7S
Molecular Weight471.49 g/mol
Exact Mass471.11
IUPAC Name[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate
SMILESC[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)N1N=C(c2ccco2)CC1c1ccco1
InChIInChI=1S/C22H21N3O7S/c1-15(24-33(28,29)16-7-3-2-4-8-16)22(27)32-14-21(26)25-18(20-10-6-12-31-20)13-17(23-25)19-9-5-11-30-19/h2-12,15,18,24H,13-14H2,1H3/t15-,18?/m0/s1
InChIKeyLKCIKKKKDNSDGS-BUSXIPJBSA-N
XLogP2.46
TPSA131.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Launch Full Analysis

Related Compounds

4-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 3153482
2-[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzamide
CID 51173888
1-[(3R)-3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(N-methylanilino)ethanone
CID 39744017
1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(N-methylanilino)ethanone
CID 47007073
[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-nitrobenzoate
CID 55357997
1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(2-methylanilino)ethanone
CID 51109900
methyl 2-[[2-[(3S)-3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylamino]acetate
CID 97204268
N-[3-[(3R)-3-(furan-2-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide
CID 51701433
4-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 78468948
2-[[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]amino]benzamide
CID 51252650
1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[[(4-fluorophenyl)-phenylmethyl]amino]ethanone
CID 60537045
[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 55357991

Frequently Asked Questions

What is the IUPAC name of [2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate?
The IUPAC name of [2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate (CID 55926978) is [2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate.
What is the SMILES notation for [2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate?
The canonical SMILES for [2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate is C[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)N1N=C(c2ccco2)CC1c1ccco1.
What is the InChIKey of [2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate?
The InChIKey is LKCIKKKKDNSDGS-BUSXIPJBSA-N. The full InChI is InChI=1S/C22H21N3O7S/c1-15(24-33(28,29)16-7-3-2-4-8-16)22(27)32-14-21(26)25-18(20-10-6-12-31-20)13-17(23-25)19-9-5-11-30-19/h2-12,15,18,24H,13-14H2,1H3/t15-,18?/m0/s1.
What are the key properties of [2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate?
[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate has a molecular weight of 471.49 g/mol, XLogP of 2.46, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate is sourced from PubChem (CID 55926978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).