4-[3-[3-(3,5-dichlorophenyl)pyrrolidin-1-yl]-2-oxopyrrolidin-1-yl]-2,6-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide

C23H20Cl2F2N4O3S2 — CID 75078934

IUPAC4-[3-[3-(3,5-dichlorophenyl)pyrrolidin-1-yl]-2-oxopyrrolidin-1-yl]-2,6-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=C1C(N2CCC(c3cc(Cl)cc(Cl)c3)C2)CCN1c1cc(F)c(S(=O)(=O)Nc2nccs2)c(F)c1
InChIInChI=1S/C23H20Cl2F2N4O3S2/c24-15-7-14(8-16(25)9-15)13-1-4-30(12-13)20-2-5-31(22(20)32)17-10-18(26)21(19(27)11-17)36(33,34)29-23-28-3-6-35-23/h3,6-11,13,20H,1-2,4-5,12H2,(H,28,29)
InChIKeyYFUCGMOXLWZFHA-UHFFFAOYSA-N
MW573.47 g/mol
LogP5.12
Rot. Bonds6

About 4-[3-[3-(3,5-dichlorophenyl)pyrrolidin-1-yl]-2-oxopyrrolidin-1-yl]-2,6-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[3-[3-(3,5-dichlorophenyl)pyrrolidin-1-yl]-2-oxopyrrolidin-1-yl]-2,6-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 75078934) has the molecular formula C23H20Cl2F2N4O3S2 and a molecular weight of 573.47 g/mol. Its IUPAC name is 4-[3-[3-(3,5-dichlorophenyl)pyrrolidin-1-yl]-2-oxopyrrolidin-1-yl]-2,6-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[3-[3-(3,5-dichlorophenyl)pyrrolidin-1-yl]-2-oxopyrrolidin-1-yl]-2,6-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID75078934
Molecular FormulaC23H20Cl2F2N4O3S2
Molecular Weight573.47 g/mol
Exact Mass572.03
IUPAC Name4-[3-[3-(3,5-dichlorophenyl)pyrrolidin-1-yl]-2-oxopyrrolidin-1-yl]-2,6-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=C1C(N2CCC(c3cc(Cl)cc(Cl)c3)C2)CCN1c1cc(F)c(S(=O)(=O)Nc2nccs2)c(F)c1
InChIInChI=1S/C23H20Cl2F2N4O3S2/c24-15-7-14(8-16(25)9-15)13-1-4-30(12-13)20-2-5-31(22(20)32)17-10-18(26)21(19(27)11-17)36(33,34)29-23-28-3-6-35-23/h3,6-11,13,20H,1-2,4-5,12H2,(H,28,29)
InChIKeyYFUCGMOXLWZFHA-UHFFFAOYSA-N
XLogP5.12
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.47
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(3,5-dichlorophenyl)pyrrolidin-1-yl]-2-oxopyrrolidin-1-yl]-2,6-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[3-[3-(3,5-dichlorophenyl)pyrrolidin-1-yl]-2-oxopyrrolidin-1-yl]-2,6-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 75078934) is 4-[3-[3-(3,5-dichlorophenyl)pyrrolidin-1-yl]-2-oxopyrrolidin-1-yl]-2,6-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[3-[3-(3,5-dichlorophenyl)pyrrolidin-1-yl]-2-oxopyrrolidin-1-yl]-2,6-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[3-[3-(3,5-dichlorophenyl)pyrrolidin-1-yl]-2-oxopyrrolidin-1-yl]-2,6-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is O=C1C(N2CCC(c3cc(Cl)cc(Cl)c3)C2)CCN1c1cc(F)c(S(=O)(=O)Nc2nccs2)c(F)c1.
What is the InChIKey of 4-[3-[3-(3,5-dichlorophenyl)pyrrolidin-1-yl]-2-oxopyrrolidin-1-yl]-2,6-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is YFUCGMOXLWZFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2F2N4O3S2/c24-15-7-14(8-16(25)9-15)13-1-4-30(12-13)20-2-5-31(22(20)32)17-10-18(26)21(19(27)11-17)36(33,34)29-23-28-3-6-35-23/h3,6-11,13,20H,1-2,4-5,12H2,(H,28,29).
What are the key properties of 4-[3-[3-(3,5-dichlorophenyl)pyrrolidin-1-yl]-2-oxopyrrolidin-1-yl]-2,6-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[3-[3-(3,5-dichlorophenyl)pyrrolidin-1-yl]-2-oxopyrrolidin-1-yl]-2,6-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 573.47 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(3,5-dichlorophenyl)pyrrolidin-1-yl]-2-oxopyrrolidin-1-yl]-2,6-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 75078934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).