4-[(3S)-3-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C23H23ClFN5O3S2 — CID 59465966

IUPAC4-[(3S)-3-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=C1[C@@H](N2CCN(c3ccc(Cl)cc3F)CC2)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIInChI=1S/C23H23ClFN5O3S2/c24-16-1-6-20(19(25)15-16)28-10-12-29(13-11-28)21-7-9-30(22(21)31)17-2-4-18(5-3-17)35(32,33)27-23-26-8-14-34-23/h1-6,8,14-15,21H,7,9-13H2,(H,26,27)/t21-/m0/s1
InChIKeySSNFEQFGKXXEQD-NRFANRHFSA-N
MW536.05 g/mol
LogP3.66
Rot. Bonds6

About 4-[(3S)-3-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[(3S)-3-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 59465966) has the molecular formula C23H23ClFN5O3S2 and a molecular weight of 536.05 g/mol. Its IUPAC name is 4-[(3S)-3-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(3S)-3-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID59465966
Molecular FormulaC23H23ClFN5O3S2
Molecular Weight536.05 g/mol
Exact Mass535.09
IUPAC Name4-[(3S)-3-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=C1[C@@H](N2CCN(c3ccc(Cl)cc3F)CC2)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIInChI=1S/C23H23ClFN5O3S2/c24-16-1-6-20(19(25)15-16)28-10-12-29(13-11-28)21-7-9-30(22(21)31)17-2-4-18(5-3-17)35(32,33)27-23-26-8-14-34-23/h1-6,8,14-15,21H,7,9-13H2,(H,26,27)/t21-/m0/s1
InChIKeySSNFEQFGKXXEQD-NRFANRHFSA-N
XLogP3.66
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.05
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[(3S)-3-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 59465966) is 4-[(3S)-3-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[(3S)-3-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[(3S)-3-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is O=C1[C@@H](N2CCN(c3ccc(Cl)cc3F)CC2)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1.
What is the InChIKey of 4-[(3S)-3-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is SSNFEQFGKXXEQD-NRFANRHFSA-N. The full InChI is InChI=1S/C23H23ClFN5O3S2/c24-16-1-6-20(19(25)15-16)28-10-12-29(13-11-28)21-7-9-30(22(21)31)17-2-4-18(5-3-17)35(32,33)27-23-26-8-14-34-23/h1-6,8,14-15,21H,7,9-13H2,(H,26,27)/t21-/m0/s1.
What are the key properties of 4-[(3S)-3-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[(3S)-3-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 536.05 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 59465966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).