4-[1-[3-(5-chloroindol-1-yl)propanoyl]pyrrolidin-2-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-pyrrolidin-2-yl-N-(1,3-thiazol-2-yl)benzenesulfonamide
C37H38ClN7O5S4 — CID 159856807
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-[1-[3-(5-chloroindol-1-yl)propanoyl]pyrrolidin-2-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-pyrrolidin-2-yl-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=C(CCn1ccc2cc(Cl)ccc21)N1CCCC1c1ccc(S(=O)(=O)Nc2nccs2)cc1.O=S(=O)(Nc1nccs1)c1ccc(C2CCCN2)cc1
InChIInChI=1S/C24H23ClN4O3S2.C13H15N3O2S2/c25-19-5-8-21-18(16-19)9-13-28(21)14-10-23(30)29-12-1-2-22(29)17-3-6-20(7-4-17)34(31,32)27-24-26-11-15-33-24;17-20(18,16-13-15-8-9-19-13)11-5-3-10(4-6-11)12-2-1-7-14-12/h3-9,11,13,15-16,22H,1-2,10,12,14H2,(H,26,27);3-6,8-9,12,14H,1-2,7H2,(H,15,16)
InChIKeyNQQCAYJGAMFUNJ-UHFFFAOYSA-N
MW824.48 g/mol
LogP7.67
Rot. Bonds11
About 4-[1-[3-(5-chloroindol-1-yl)propanoyl]pyrrolidin-2-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-pyrrolidin-2-yl-N-(1,3-thiazol-2-yl)benzenesulfonamide
4-[1-[3-(5-chloroindol-1-yl)propanoyl]pyrrolidin-2-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-pyrrolidin-2-yl-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 159856807) has the molecular formula C37H38ClN7O5S4 and a molecular weight of 824.48 g/mol. Its IUPAC name is 4-[1-[3-(5-chloroindol-1-yl)propanoyl]pyrrolidin-2-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-pyrrolidin-2-yl-N-(1,3-thiazol-2-yl)benzenesulfonamide.
Molecular Properties
| Compound Name | 4-[1-[3-(5-chloroindol-1-yl)propanoyl]pyrrolidin-2-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-pyrrolidin-2-yl-N-(1,3-thiazol-2-yl)benzenesulfonamide |
|---|---|
| PubChem CID | 159856807 |
| Molecular Formula | C37H38ClN7O5S4 |
| Molecular Weight | 824.48 g/mol |
| Exact Mass | 823.15 |
| IUPAC Name | 4-[1-[3-(5-chloroindol-1-yl)propanoyl]pyrrolidin-2-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-pyrrolidin-2-yl-N-(1,3-thiazol-2-yl)benzenesulfonamide |
| SMILES | O=C(CCn1ccc2cc(Cl)ccc21)N1CCCC1c1ccc(S(=O)(=O)Nc2nccs2)cc1.O=S(=O)(Nc1nccs1)c1ccc(C2CCCN2)cc1 |
| InChI | InChI=1S/C24H23ClN4O3S2.C13H15N3O2S2/c25-19-5-8-21-18(16-19)9-13-28(21)14-10-23(30)29-12-1-2-22(29)17-3-6-20(7-4-17)34(31,32)27-24-26-11-15-33-24;17-20(18,16-13-15-8-9-19-13)11-5-3-10(4-6-11)12-2-1-7-14-12/h3-9,11,13,15-16,22H,1-2,10,12,14H2,(H,26,27);3-6,8-9,12,14H,1-2,7H2,(H,15,16) |
| InChIKey | NQQCAYJGAMFUNJ-UHFFFAOYSA-N |
| XLogP | 7.67 |
| TPSA | 155.39 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 11 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 54 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 824.48 |
| LogP ≤ 5 | 7.67 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 11 |
Frequently Asked Questions
What is the IUPAC name of 4-[1-[3-(5-chloroindol-1-yl)propanoyl]pyrrolidin-2-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-pyrrolidin-2-yl-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[1-[3-(5-chloroindol-1-yl)propanoyl]pyrrolidin-2-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-pyrrolidin-2-yl-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 159856807) is 4-[1-[3-(5-chloroindol-1-yl)propanoyl]pyrrolidin-2-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-pyrrolidin-2-yl-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[1-[3-(5-chloroindol-1-yl)propanoyl]pyrrolidin-2-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-pyrrolidin-2-yl-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[1-[3-(5-chloroindol-1-yl)propanoyl]pyrrolidin-2-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-pyrrolidin-2-yl-N-(1,3-thiazol-2-yl)benzenesulfonamide is O=C(CCn1ccc2cc(Cl)ccc21)N1CCCC1c1ccc(S(=O)(=O)Nc2nccs2)cc1.O=S(=O)(Nc1nccs1)c1ccc(C2CCCN2)cc1.
What is the InChIKey of 4-[1-[3-(5-chloroindol-1-yl)propanoyl]pyrrolidin-2-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-pyrrolidin-2-yl-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is NQQCAYJGAMFUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O3S2.C13H15N3O2S2/c25-19-5-8-21-18(16-19)9-13-28(21)14-10-23(30)29-12-1-2-22(29)17-3-6-20(7-4-17)34(31,32)27-24-26-11-15-33-24;17-20(18,16-13-15-8-9-19-13)11-5-3-10(4-6-11)12-2-1-7-14-12/h3-9,11,13,15-16,22H,1-2,10,12,14H2,(H,26,27);3-6,8-9,12,14H,1-2,7H2,(H,15,16).
What are the key properties of 4-[1-[3-(5-chloroindol-1-yl)propanoyl]pyrrolidin-2-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-pyrrolidin-2-yl-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[1-[3-(5-chloroindol-1-yl)propanoyl]pyrrolidin-2-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-pyrrolidin-2-yl-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 824.48 g/mol, XLogP of 7.67, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(5-chloroindol-1-yl)propanoyl]pyrrolidin-2-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-pyrrolidin-2-yl-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 159856807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159856807 — identifiers, structure, computed properties (public domain)
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