3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]-N-methylazetidine-1-sulfonamide

C22H26FN3O3S — CID 156877194

IUPAC3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]-N-methylazetidine-1-sulfonamide
SMILESCNS(=O)(=O)N1CC(c2c(C(C)C)n(-c3ccc(F)c(C)c3)c3ccc(O)cc23)C1
InChIInChI=1S/C22H26FN3O3S/c1-13(2)22-21(15-11-25(12-15)30(28,29)24-4)18-10-17(27)6-8-20(18)26(22)16-5-7-19(23)14(3)9-16/h5-10,13,15,24,27H,11-12H2,1-4H3
InChIKeyMMERFGWALVLWTL-UHFFFAOYSA-N
MW431.53 g/mol
LogP3.77
Rot. Bonds5

About 3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]-N-methylazetidine-1-sulfonamide

3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]-N-methylazetidine-1-sulfonamide (PubChem CID 156877194) has the molecular formula C22H26FN3O3S and a molecular weight of 431.53 g/mol. Its IUPAC name is 3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]-N-methylazetidine-1-sulfonamide.

Molecular Properties

Compound Name3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]-N-methylazetidine-1-sulfonamide
PubChem CID156877194
Molecular FormulaC22H26FN3O3S
Molecular Weight431.53 g/mol
Exact Mass431.17
IUPAC Name3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]-N-methylazetidine-1-sulfonamide
SMILESCNS(=O)(=O)N1CC(c2c(C(C)C)n(-c3ccc(F)c(C)c3)c3ccc(O)cc23)C1
InChIInChI=1S/C22H26FN3O3S/c1-13(2)22-21(15-11-25(12-15)30(28,29)24-4)18-10-17(27)6-8-20(18)26(22)16-5-7-19(23)14(3)9-16/h5-10,13,15,24,27H,11-12H2,1-4H3
InChIKeyMMERFGWALVLWTL-UHFFFAOYSA-N
XLogP3.77
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]-N-methylazetidine-1-sulfonamide?
The IUPAC name of 3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]-N-methylazetidine-1-sulfonamide (CID 156877194) is 3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]-N-methylazetidine-1-sulfonamide.
What is the SMILES notation for 3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]-N-methylazetidine-1-sulfonamide?
The canonical SMILES for 3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]-N-methylazetidine-1-sulfonamide is CNS(=O)(=O)N1CC(c2c(C(C)C)n(-c3ccc(F)c(C)c3)c3ccc(O)cc23)C1.
What is the InChIKey of 3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]-N-methylazetidine-1-sulfonamide?
The InChIKey is MMERFGWALVLWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O3S/c1-13(2)22-21(15-11-25(12-15)30(28,29)24-4)18-10-17(27)6-8-20(18)26(22)16-5-7-19(23)14(3)9-16/h5-10,13,15,24,27H,11-12H2,1-4H3.
What are the key properties of 3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]-N-methylazetidine-1-sulfonamide?
3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]-N-methylazetidine-1-sulfonamide has a molecular weight of 431.53 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]-N-methylazetidine-1-sulfonamide is sourced from PubChem (CID 156877194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).