(2S,3R)-1-cyclopentyl-3-[1-(4-fluorophenyl)indazol-5-yl]oxy-2-methyl-3-phenylpropane-1-sulfonamide

C28H30FN3O3S — CID 69097802

IUPAC(2S,3R)-1-cyclopentyl-3-[1-(4-fluorophenyl)indazol-5-yl]oxy-2-methyl-3-phenylpropane-1-sulfonamide
SMILESC[C@H](C(C1CCCC1)S(N)(=O)=O)[C@@H](Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1ccccc1
InChIInChI=1S/C28H30FN3O3S/c1-19(28(36(30,33)34)21-9-5-6-10-21)27(20-7-3-2-4-8-20)35-25-15-16-26-22(17-25)18-31-32(26)24-13-11-23(29)12-14-24/h2-4,7-8,11-19,21,27-28H,5-6,9-10H2,1H3,(H2,30,33,34)/t19-,27+,28?/m0/s1
InChIKeyXDKHKDBLAXTKTL-NANWESIJSA-N
MW507.63 g/mol
LogP5.77
Rot. Bonds8

About (2S,3R)-1-cyclopentyl-3-[1-(4-fluorophenyl)indazol-5-yl]oxy-2-methyl-3-phenylpropane-1-sulfonamide

(2S,3R)-1-cyclopentyl-3-[1-(4-fluorophenyl)indazol-5-yl]oxy-2-methyl-3-phenylpropane-1-sulfonamide (PubChem CID 69097802) has the molecular formula C28H30FN3O3S and a molecular weight of 507.63 g/mol. Its IUPAC name is (2S,3R)-1-cyclopentyl-3-[1-(4-fluorophenyl)indazol-5-yl]oxy-2-methyl-3-phenylpropane-1-sulfonamide.

Molecular Properties

Compound Name(2S,3R)-1-cyclopentyl-3-[1-(4-fluorophenyl)indazol-5-yl]oxy-2-methyl-3-phenylpropane-1-sulfonamide
PubChem CID69097802
Molecular FormulaC28H30FN3O3S
Molecular Weight507.63 g/mol
Exact Mass507.20
IUPAC Name(2S,3R)-1-cyclopentyl-3-[1-(4-fluorophenyl)indazol-5-yl]oxy-2-methyl-3-phenylpropane-1-sulfonamide
SMILESC[C@H](C(C1CCCC1)S(N)(=O)=O)[C@@H](Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1ccccc1
InChIInChI=1S/C28H30FN3O3S/c1-19(28(36(30,33)34)21-9-5-6-10-21)27(20-7-3-2-4-8-20)35-25-15-16-26-22(17-25)18-31-32(26)24-13-11-23(29)12-14-24/h2-4,7-8,11-19,21,27-28H,5-6,9-10H2,1H3,(H2,30,33,34)/t19-,27+,28?/m0/s1
InChIKeyXDKHKDBLAXTKTL-NANWESIJSA-N
XLogP5.77
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.63
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-cyclopentyl-3-[1-(4-fluorophenyl)indazol-5-yl]oxy-2-methyl-3-phenylpropane-1-sulfonamide?
The IUPAC name of (2S,3R)-1-cyclopentyl-3-[1-(4-fluorophenyl)indazol-5-yl]oxy-2-methyl-3-phenylpropane-1-sulfonamide (CID 69097802) is (2S,3R)-1-cyclopentyl-3-[1-(4-fluorophenyl)indazol-5-yl]oxy-2-methyl-3-phenylpropane-1-sulfonamide.
What is the SMILES notation for (2S,3R)-1-cyclopentyl-3-[1-(4-fluorophenyl)indazol-5-yl]oxy-2-methyl-3-phenylpropane-1-sulfonamide?
The canonical SMILES for (2S,3R)-1-cyclopentyl-3-[1-(4-fluorophenyl)indazol-5-yl]oxy-2-methyl-3-phenylpropane-1-sulfonamide is C[C@H](C(C1CCCC1)S(N)(=O)=O)[C@@H](Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1ccccc1.
What is the InChIKey of (2S,3R)-1-cyclopentyl-3-[1-(4-fluorophenyl)indazol-5-yl]oxy-2-methyl-3-phenylpropane-1-sulfonamide?
The InChIKey is XDKHKDBLAXTKTL-NANWESIJSA-N. The full InChI is InChI=1S/C28H30FN3O3S/c1-19(28(36(30,33)34)21-9-5-6-10-21)27(20-7-3-2-4-8-20)35-25-15-16-26-22(17-25)18-31-32(26)24-13-11-23(29)12-14-24/h2-4,7-8,11-19,21,27-28H,5-6,9-10H2,1H3,(H2,30,33,34)/t19-,27+,28?/m0/s1.
What are the key properties of (2S,3R)-1-cyclopentyl-3-[1-(4-fluorophenyl)indazol-5-yl]oxy-2-methyl-3-phenylpropane-1-sulfonamide?
(2S,3R)-1-cyclopentyl-3-[1-(4-fluorophenyl)indazol-5-yl]oxy-2-methyl-3-phenylpropane-1-sulfonamide has a molecular weight of 507.63 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-cyclopentyl-3-[1-(4-fluorophenyl)indazol-5-yl]oxy-2-methyl-3-phenylpropane-1-sulfonamide is sourced from PubChem (CID 69097802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).