N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]propane-1-sulfonamide

C27H30FN3O2S — CID 59251055

IUPACN-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCC(C)(C)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIInChI=1S/C27H30FN3O2S/c1-4-16-34(32,33)30-19-27(2,3)26(20-8-6-5-7-9-20)21-10-15-25-22(17-21)18-29-31(25)24-13-11-23(28)12-14-24/h5-15,17-18,26,30H,4,16,19H2,1-3H3/t26-/m0/s1
InChIKeyBNCWWKYKWMRIDX-SANMLTNESA-N
MW479.62 g/mol
LogP5.65
Rot. Bonds9

About N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]propane-1-sulfonamide

N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]propane-1-sulfonamide (PubChem CID 59251055) has the molecular formula C27H30FN3O2S and a molecular weight of 479.62 g/mol. Its IUPAC name is N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]propane-1-sulfonamide
PubChem CID59251055
Molecular FormulaC27H30FN3O2S
Molecular Weight479.62 g/mol
Exact Mass479.20
IUPAC NameN-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCC(C)(C)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIInChI=1S/C27H30FN3O2S/c1-4-16-34(32,33)30-19-27(2,3)26(20-8-6-5-7-9-20)21-10-15-25-22(17-21)18-29-31(25)24-13-11-23(28)12-14-24/h5-15,17-18,26,30H,4,16,19H2,1-3H3/t26-/m0/s1
InChIKeyBNCWWKYKWMRIDX-SANMLTNESA-N
XLogP5.65
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.62
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]propane-1-sulfonamide?
The IUPAC name of N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]propane-1-sulfonamide (CID 59251055) is N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]propane-1-sulfonamide.
What is the SMILES notation for N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]propane-1-sulfonamide?
The canonical SMILES for N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]propane-1-sulfonamide is CCCS(=O)(=O)NCC(C)(C)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1.
What is the InChIKey of N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]propane-1-sulfonamide?
The InChIKey is BNCWWKYKWMRIDX-SANMLTNESA-N. The full InChI is InChI=1S/C27H30FN3O2S/c1-4-16-34(32,33)30-19-27(2,3)26(20-8-6-5-7-9-20)21-10-15-25-22(17-21)18-29-31(25)24-13-11-23(28)12-14-24/h5-15,17-18,26,30H,4,16,19H2,1-3H3/t26-/m0/s1.
What are the key properties of N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]propane-1-sulfonamide?
N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]propane-1-sulfonamide has a molecular weight of 479.62 g/mol, XLogP of 5.65, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]propane-1-sulfonamide is sourced from PubChem (CID 59251055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).