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

C22H22N4O3S2 — CID 24873422

IUPAC4-[(3S)-3-(3-methyl-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCC1CN([C@H]2CCN(c3ccc(S(=O)(=O)Nc4nccs4)cc3)C2=O)c2ccccc21
InChIInChI=1S/C22H22N4O3S2/c1-15-14-26(19-5-3-2-4-18(15)19)20-10-12-25(21(20)27)16-6-8-17(9-7-16)31(28,29)24-22-23-11-13-30-22/h2-9,11,13,15,20H,10,12,14H2,1H3,(H,23,24)/t15?,20-/m0/s1
InChIKeyWZKCVKIDELYQQU-MBABXSBOSA-N
MW454.58 g/mol
LogP3.67
Rot. Bonds5

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

4-[(3S)-3-(3-methyl-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 24873422) has the molecular formula C22H22N4O3S2 and a molecular weight of 454.58 g/mol. Its IUPAC name is 4-[(3S)-3-(3-methyl-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(3S)-3-(3-methyl-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID24873422
Molecular FormulaC22H22N4O3S2
Molecular Weight454.58 g/mol
Exact Mass454.11
IUPAC Name4-[(3S)-3-(3-methyl-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCC1CN([C@H]2CCN(c3ccc(S(=O)(=O)Nc4nccs4)cc3)C2=O)c2ccccc21
InChIInChI=1S/C22H22N4O3S2/c1-15-14-26(19-5-3-2-4-18(15)19)20-10-12-25(21(20)27)16-6-8-17(9-7-16)31(28,29)24-22-23-11-13-30-22/h2-9,11,13,15,20H,10,12,14H2,1H3,(H,23,24)/t15?,20-/m0/s1
InChIKeyWZKCVKIDELYQQU-MBABXSBOSA-N
XLogP3.67
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(3-methyl-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[(3S)-3-(3-methyl-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 24873422) is 4-[(3S)-3-(3-methyl-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[(3S)-3-(3-methyl-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[(3S)-3-(3-methyl-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is CC1CN([C@H]2CCN(c3ccc(S(=O)(=O)Nc4nccs4)cc3)C2=O)c2ccccc21.
What is the InChIKey of 4-[(3S)-3-(3-methyl-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is WZKCVKIDELYQQU-MBABXSBOSA-N. The full InChI is InChI=1S/C22H22N4O3S2/c1-15-14-26(19-5-3-2-4-18(15)19)20-10-12-25(21(20)27)16-6-8-17(9-7-16)31(28,29)24-22-23-11-13-30-22/h2-9,11,13,15,20H,10,12,14H2,1H3,(H,23,24)/t15?,20-/m0/s1.
What are the key properties of 4-[(3S)-3-(3-methyl-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[(3S)-3-(3-methyl-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 454.58 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(3-methyl-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 24873422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).