N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-yl]-3-(4-methoxyphenoxy)propane-1-sulfonamide

C32H32FN3O5S — CID 24953516

IUPACN-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-yl]-3-(4-methoxyphenoxy)propane-1-sulfonamide
SMILESCOc1ccc(OCCCS(=O)(=O)N[C@@H](C)[C@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)c2ccccc2)cc1
InChIInChI=1S/C32H32FN3O5S/c1-23(35-42(37,38)20-6-19-40-29-15-13-28(39-2)14-16-29)32(24-7-4-3-5-8-24)41-30-17-18-31-25(21-30)22-34-36(31)27-11-9-26(33)10-12-27/h3-5,7-18,21-23,32,35H,6,19-20H2,1-2H3/t23-,32-/m0/s1
InChIKeyTYTSKQIRYDGMAG-UDNBHOFDSA-N
MW589.69 g/mol
LogP6.07
Rot. Bonds13

About N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-yl]-3-(4-methoxyphenoxy)propane-1-sulfonamide

N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-yl]-3-(4-methoxyphenoxy)propane-1-sulfonamide (PubChem CID 24953516) has the molecular formula C32H32FN3O5S and a molecular weight of 589.69 g/mol. Its IUPAC name is N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-yl]-3-(4-methoxyphenoxy)propane-1-sulfonamide.

Molecular Properties

Compound NameN-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-yl]-3-(4-methoxyphenoxy)propane-1-sulfonamide
PubChem CID24953516
Molecular FormulaC32H32FN3O5S
Molecular Weight589.69 g/mol
Exact Mass589.20
IUPAC NameN-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-yl]-3-(4-methoxyphenoxy)propane-1-sulfonamide
SMILESCOc1ccc(OCCCS(=O)(=O)N[C@@H](C)[C@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)c2ccccc2)cc1
InChIInChI=1S/C32H32FN3O5S/c1-23(35-42(37,38)20-6-19-40-29-15-13-28(39-2)14-16-29)32(24-7-4-3-5-8-24)41-30-17-18-31-25(21-30)22-34-36(31)27-11-9-26(33)10-12-27/h3-5,7-18,21-23,32,35H,6,19-20H2,1-2H3/t23-,32-/m0/s1
InChIKeyTYTSKQIRYDGMAG-UDNBHOFDSA-N
XLogP6.07
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.69
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-yl]-3-(4-methoxyphenoxy)propane-1-sulfonamide?
The IUPAC name of N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-yl]-3-(4-methoxyphenoxy)propane-1-sulfonamide (CID 24953516) is N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-yl]-3-(4-methoxyphenoxy)propane-1-sulfonamide.
What is the SMILES notation for N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-yl]-3-(4-methoxyphenoxy)propane-1-sulfonamide?
The canonical SMILES for N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-yl]-3-(4-methoxyphenoxy)propane-1-sulfonamide is COc1ccc(OCCCS(=O)(=O)N[C@@H](C)[C@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)c2ccccc2)cc1.
What is the InChIKey of N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-yl]-3-(4-methoxyphenoxy)propane-1-sulfonamide?
The InChIKey is TYTSKQIRYDGMAG-UDNBHOFDSA-N. The full InChI is InChI=1S/C32H32FN3O5S/c1-23(35-42(37,38)20-6-19-40-29-15-13-28(39-2)14-16-29)32(24-7-4-3-5-8-24)41-30-17-18-31-25(21-30)22-34-36(31)27-11-9-26(33)10-12-27/h3-5,7-18,21-23,32,35H,6,19-20H2,1-2H3/t23-,32-/m0/s1.
What are the key properties of N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-yl]-3-(4-methoxyphenoxy)propane-1-sulfonamide?
N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-yl]-3-(4-methoxyphenoxy)propane-1-sulfonamide has a molecular weight of 589.69 g/mol, XLogP of 6.07, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-yl]-3-(4-methoxyphenoxy)propane-1-sulfonamide is sourced from PubChem (CID 24953516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).