4-[(3S)-3-(4-fluoroindol-1-yl)pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C21H19FN4O2S2 — CID 58215446

IUPAC4-[(3S)-3-(4-fluoroindol-1-yl)pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nccs1)c1ccc(N2CC[C@H](n3ccc4c(F)cccc43)C2)cc1
InChIInChI=1S/C21H19FN4O2S2/c22-19-2-1-3-20-18(19)9-12-26(20)16-8-11-25(14-16)15-4-6-17(7-5-15)30(27,28)24-21-23-10-13-29-21/h1-7,9-10,12-13,16H,8,11,14H2,(H,23,24)/t16-/m0/s1
InChIKeyNVFAYCMTKOXVIP-INIZCTEOSA-N
MW442.54 g/mol
LogP4.49
Rot. Bonds5

About 4-[(3S)-3-(4-fluoroindol-1-yl)pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[(3S)-3-(4-fluoroindol-1-yl)pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 58215446) has the molecular formula C21H19FN4O2S2 and a molecular weight of 442.54 g/mol. Its IUPAC name is 4-[(3S)-3-(4-fluoroindol-1-yl)pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(3S)-3-(4-fluoroindol-1-yl)pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID58215446
Molecular FormulaC21H19FN4O2S2
Molecular Weight442.54 g/mol
Exact Mass442.09
IUPAC Name4-[(3S)-3-(4-fluoroindol-1-yl)pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nccs1)c1ccc(N2CC[C@H](n3ccc4c(F)cccc43)C2)cc1
InChIInChI=1S/C21H19FN4O2S2/c22-19-2-1-3-20-18(19)9-12-26(20)16-8-11-25(14-16)15-4-6-17(7-5-15)30(27,28)24-21-23-10-13-29-21/h1-7,9-10,12-13,16H,8,11,14H2,(H,23,24)/t16-/m0/s1
InChIKeyNVFAYCMTKOXVIP-INIZCTEOSA-N
XLogP4.49
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(4-fluoroindol-1-yl)pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[(3S)-3-(4-fluoroindol-1-yl)pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 58215446) is 4-[(3S)-3-(4-fluoroindol-1-yl)pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[(3S)-3-(4-fluoroindol-1-yl)pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[(3S)-3-(4-fluoroindol-1-yl)pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is O=S(=O)(Nc1nccs1)c1ccc(N2CC[C@H](n3ccc4c(F)cccc43)C2)cc1.
What is the InChIKey of 4-[(3S)-3-(4-fluoroindol-1-yl)pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is NVFAYCMTKOXVIP-INIZCTEOSA-N. The full InChI is InChI=1S/C21H19FN4O2S2/c22-19-2-1-3-20-18(19)9-12-26(20)16-8-11-25(14-16)15-4-6-17(7-5-15)30(27,28)24-21-23-10-13-29-21/h1-7,9-10,12-13,16H,8,11,14H2,(H,23,24)/t16-/m0/s1.
What are the key properties of 4-[(3S)-3-(4-fluoroindol-1-yl)pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[(3S)-3-(4-fluoroindol-1-yl)pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 442.54 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(4-fluoroindol-1-yl)pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 58215446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).