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

C27H30FN3O3S — CID 59786577

IUPACN-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-yl]pentane-1-sulfonamide
SMILESCCCCCS(=O)(=O)N[C@@H](C)[C@H](Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1ccccc1
InChIInChI=1S/C27H30FN3O3S/c1-3-4-8-17-35(32,33)30-20(2)27(21-9-6-5-7-10-21)34-25-15-16-26-22(18-25)19-29-31(26)24-13-11-23(28)12-14-24/h5-7,9-16,18-20,27,30H,3-4,8,17H2,1-2H3/t20-,27-/m0/s1
InChIKeyJSDQGKGCJDOTRD-DCFHFQCYSA-N
MW495.62 g/mol
LogP5.78
Rot. Bonds11

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

N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-yl]pentane-1-sulfonamide (PubChem CID 59786577) has the molecular formula C27H30FN3O3S and a molecular weight of 495.62 g/mol. Its IUPAC name is N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-yl]pentane-1-sulfonamide.

Molecular Properties

Compound NameN-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-yl]pentane-1-sulfonamide
PubChem CID59786577
Molecular FormulaC27H30FN3O3S
Molecular Weight495.62 g/mol
Exact Mass495.20
IUPAC NameN-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-yl]pentane-1-sulfonamide
SMILESCCCCCS(=O)(=O)N[C@@H](C)[C@H](Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1ccccc1
InChIInChI=1S/C27H30FN3O3S/c1-3-4-8-17-35(32,33)30-20(2)27(21-9-6-5-7-10-21)34-25-15-16-26-22(18-25)19-29-31(26)24-13-11-23(28)12-14-24/h5-7,9-16,18-20,27,30H,3-4,8,17H2,1-2H3/t20-,27-/m0/s1
InChIKeyJSDQGKGCJDOTRD-DCFHFQCYSA-N
XLogP5.78
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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]pentane-1-sulfonamide?
The IUPAC name of N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-yl]pentane-1-sulfonamide (CID 59786577) is N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-yl]pentane-1-sulfonamide.
What is the SMILES notation for N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-yl]pentane-1-sulfonamide?
The canonical SMILES for N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-yl]pentane-1-sulfonamide is CCCCCS(=O)(=O)N[C@@H](C)[C@H](Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1ccccc1.
What is the InChIKey of N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-yl]pentane-1-sulfonamide?
The InChIKey is JSDQGKGCJDOTRD-DCFHFQCYSA-N. The full InChI is InChI=1S/C27H30FN3O3S/c1-3-4-8-17-35(32,33)30-20(2)27(21-9-6-5-7-10-21)34-25-15-16-26-22(18-25)19-29-31(26)24-13-11-23(28)12-14-24/h5-7,9-16,18-20,27,30H,3-4,8,17H2,1-2H3/t20-,27-/m0/s1.
What are the key properties of N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-yl]pentane-1-sulfonamide?
N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-yl]pentane-1-sulfonamide has a molecular weight of 495.62 g/mol, XLogP of 5.78, 11 rotatable bonds, 1 hydrogen bond donors, and 5 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]pentane-1-sulfonamide is sourced from PubChem (CID 59786577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).