4-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-methyl-N-(1,3-thiazol-2-yl)benzenesulfonamide

C22H20ClFN4O3S2 — CID 59465869

IUPAC4-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-methyl-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCN(c1nccs1)S(=O)(=O)c1ccc(N2CC[C@H](N3CCc4c3ccc(F)c4Cl)C2=O)cc1
InChIInChI=1S/C22H20ClFN4O3S2/c1-26(22-25-10-13-32-22)33(30,31)15-4-2-14(3-5-15)27-12-9-19(21(27)29)28-11-8-16-18(28)7-6-17(24)20(16)23/h2-7,10,13,19H,8-9,11-12H2,1H3/t19-/m0/s1
InChIKeyBHGVUZSIKRTNML-IBGZPJMESA-N
MW507.01 g/mol
LogP3.93
Rot. Bonds5

About 4-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-methyl-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-methyl-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 59465869) has the molecular formula C22H20ClFN4O3S2 and a molecular weight of 507.01 g/mol. Its IUPAC name is 4-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-methyl-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-methyl-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID59465869
Molecular FormulaC22H20ClFN4O3S2
Molecular Weight507.01 g/mol
Exact Mass506.06
IUPAC Name4-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-methyl-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCN(c1nccs1)S(=O)(=O)c1ccc(N2CC[C@H](N3CCc4c3ccc(F)c4Cl)C2=O)cc1
InChIInChI=1S/C22H20ClFN4O3S2/c1-26(22-25-10-13-32-22)33(30,31)15-4-2-14(3-5-15)27-12-9-19(21(27)29)28-11-8-16-18(28)7-6-17(24)20(16)23/h2-7,10,13,19H,8-9,11-12H2,1H3/t19-/m0/s1
InChIKeyBHGVUZSIKRTNML-IBGZPJMESA-N
XLogP3.93
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.01
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-methyl-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-methyl-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 59465869) is 4-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-methyl-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-methyl-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-methyl-N-(1,3-thiazol-2-yl)benzenesulfonamide is CN(c1nccs1)S(=O)(=O)c1ccc(N2CC[C@H](N3CCc4c3ccc(F)c4Cl)C2=O)cc1.
What is the InChIKey of 4-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-methyl-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is BHGVUZSIKRTNML-IBGZPJMESA-N. The full InChI is InChI=1S/C22H20ClFN4O3S2/c1-26(22-25-10-13-32-22)33(30,31)15-4-2-14(3-5-15)27-12-9-19(21(27)29)28-11-8-16-18(28)7-6-17(24)20(16)23/h2-7,10,13,19H,8-9,11-12H2,1H3/t19-/m0/s1.
What are the key properties of 4-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-methyl-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-methyl-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 507.01 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-methyl-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 59465869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).