N-[(3S)-3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2-dimethyl-3-phenylpropyl]ethanesulfonamide

C26H30FN3O2S — CID 143670961

IUPACN-[(3S)-3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2-dimethyl-3-phenylpropyl]ethanesulfonamide
SMILES[H]/N=C/c1cc([C@H](c2ccccc2)C(C)(C)CNS(=O)(=O)CC)ccc1Nc1ccc(F)cc1
InChIInChI=1S/C26H30FN3O2S/c1-4-33(31,32)29-18-26(2,3)25(19-8-6-5-7-9-19)20-10-15-24(21(16-20)17-28)30-23-13-11-22(27)12-14-23/h5-17,25,28-30H,4,18H2,1-3H3/b28-17+/t25-/m0/s1
InChIKeyKNXIFRLNBBVVNO-ISAGNRBTSA-N
MW467.61 g/mol
LogP5.66
Rot. Bonds10

About N-[(3S)-3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2-dimethyl-3-phenylpropyl]ethanesulfonamide

N-[(3S)-3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2-dimethyl-3-phenylpropyl]ethanesulfonamide (PubChem CID 143670961) has the molecular formula C26H30FN3O2S and a molecular weight of 467.61 g/mol. Its IUPAC name is N-[(3S)-3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2-dimethyl-3-phenylpropyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[(3S)-3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2-dimethyl-3-phenylpropyl]ethanesulfonamide
PubChem CID143670961
Molecular FormulaC26H30FN3O2S
Molecular Weight467.61 g/mol
Exact Mass467.20
IUPAC NameN-[(3S)-3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2-dimethyl-3-phenylpropyl]ethanesulfonamide
SMILES[H]/N=C/c1cc([C@H](c2ccccc2)C(C)(C)CNS(=O)(=O)CC)ccc1Nc1ccc(F)cc1
InChIInChI=1S/C26H30FN3O2S/c1-4-33(31,32)29-18-26(2,3)25(19-8-6-5-7-9-19)20-10-15-24(21(16-20)17-28)30-23-13-11-22(27)12-14-23/h5-17,25,28-30H,4,18H2,1-3H3/b28-17+/t25-/m0/s1
InChIKeyKNXIFRLNBBVVNO-ISAGNRBTSA-N
XLogP5.66
TPSA82.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.61
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2-dimethyl-3-phenylpropyl]ethanesulfonamide?
The IUPAC name of N-[(3S)-3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2-dimethyl-3-phenylpropyl]ethanesulfonamide (CID 143670961) is N-[(3S)-3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2-dimethyl-3-phenylpropyl]ethanesulfonamide.
What is the SMILES notation for N-[(3S)-3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2-dimethyl-3-phenylpropyl]ethanesulfonamide?
The canonical SMILES for N-[(3S)-3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2-dimethyl-3-phenylpropyl]ethanesulfonamide is [H]/N=C/c1cc([C@H](c2ccccc2)C(C)(C)CNS(=O)(=O)CC)ccc1Nc1ccc(F)cc1.
What is the InChIKey of N-[(3S)-3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2-dimethyl-3-phenylpropyl]ethanesulfonamide?
The InChIKey is KNXIFRLNBBVVNO-ISAGNRBTSA-N. The full InChI is InChI=1S/C26H30FN3O2S/c1-4-33(31,32)29-18-26(2,3)25(19-8-6-5-7-9-19)20-10-15-24(21(16-20)17-28)30-23-13-11-22(27)12-14-23/h5-17,25,28-30H,4,18H2,1-3H3/b28-17+/t25-/m0/s1.
What are the key properties of N-[(3S)-3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2-dimethyl-3-phenylpropyl]ethanesulfonamide?
N-[(3S)-3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2-dimethyl-3-phenylpropyl]ethanesulfonamide has a molecular weight of 467.61 g/mol, XLogP of 5.66, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2-dimethyl-3-phenylpropyl]ethanesulfonamide is sourced from PubChem (CID 143670961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).