2-(benzenesulfonyl)-5-(6-chloro-1H-indazol-4-yl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol

C20H20ClN3O3S — CID 175478110

IUPAC2-(benzenesulfonyl)-5-(6-chloro-1H-indazol-4-yl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol
SMILESO=S(=O)(c1ccccc1)N1CC2CC(O)(c3cc(Cl)cc4[nH]ncc34)CC2C1
InChIInChI=1S/C20H20ClN3O3S/c21-15-6-18(17-10-22-23-19(17)7-15)20(25)8-13-11-24(12-14(13)9-20)28(26,27)16-4-2-1-3-5-16/h1-7,10,13-14,25H,8-9,11-12H2,(H,22,23)
InChIKeyNHQKKNXSNJTIKE-UHFFFAOYSA-N
MW417.92 g/mol
LogP3.13
Rot. Bonds3

About 2-(benzenesulfonyl)-5-(6-chloro-1H-indazol-4-yl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol

2-(benzenesulfonyl)-5-(6-chloro-1H-indazol-4-yl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol (PubChem CID 175478110) has the molecular formula C20H20ClN3O3S and a molecular weight of 417.92 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-5-(6-chloro-1H-indazol-4-yl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol.

Molecular Properties

Compound Name2-(benzenesulfonyl)-5-(6-chloro-1H-indazol-4-yl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol
PubChem CID175478110
Molecular FormulaC20H20ClN3O3S
Molecular Weight417.92 g/mol
Exact Mass417.09
IUPAC Name2-(benzenesulfonyl)-5-(6-chloro-1H-indazol-4-yl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol
SMILESO=S(=O)(c1ccccc1)N1CC2CC(O)(c3cc(Cl)cc4[nH]ncc34)CC2C1
InChIInChI=1S/C20H20ClN3O3S/c21-15-6-18(17-10-22-23-19(17)7-15)20(25)8-13-11-24(12-14(13)9-20)28(26,27)16-4-2-1-3-5-16/h1-7,10,13-14,25H,8-9,11-12H2,(H,22,23)
InChIKeyNHQKKNXSNJTIKE-UHFFFAOYSA-N
XLogP3.13
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-5-(6-chloro-1H-indazol-4-yl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol?
The IUPAC name of 2-(benzenesulfonyl)-5-(6-chloro-1H-indazol-4-yl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol (CID 175478110) is 2-(benzenesulfonyl)-5-(6-chloro-1H-indazol-4-yl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol.
What is the SMILES notation for 2-(benzenesulfonyl)-5-(6-chloro-1H-indazol-4-yl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol?
The canonical SMILES for 2-(benzenesulfonyl)-5-(6-chloro-1H-indazol-4-yl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol is O=S(=O)(c1ccccc1)N1CC2CC(O)(c3cc(Cl)cc4[nH]ncc34)CC2C1.
What is the InChIKey of 2-(benzenesulfonyl)-5-(6-chloro-1H-indazol-4-yl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol?
The InChIKey is NHQKKNXSNJTIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3S/c21-15-6-18(17-10-22-23-19(17)7-15)20(25)8-13-11-24(12-14(13)9-20)28(26,27)16-4-2-1-3-5-16/h1-7,10,13-14,25H,8-9,11-12H2,(H,22,23).
What are the key properties of 2-(benzenesulfonyl)-5-(6-chloro-1H-indazol-4-yl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol?
2-(benzenesulfonyl)-5-(6-chloro-1H-indazol-4-yl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol has a molecular weight of 417.92 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-5-(6-chloro-1H-indazol-4-yl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol is sourced from PubChem (CID 175478110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).