N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-[(4-fluorophenyl)sulfonylamino]butanamide

C20H25FN2O5S — CID 9478044

IUPACN-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-[(4-fluorophenyl)sulfonylamino]butanamide
SMILESCOc1ccc(OC)c([C@H](C)NC(=O)CCCNS(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C20H25FN2O5S/c1-14(18-13-16(27-2)8-11-19(18)28-3)23-20(24)5-4-12-22-29(25,26)17-9-6-15(21)7-10-17/h6-11,13-14,22H,4-5,12H2,1-3H3,(H,23,24)/t14-/m0/s1
InChIKeyQGCAYHMXQQIRBU-AWEZNQCLSA-N
MW424.49 g/mol
LogP2.78
Rot. Bonds10

About N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-[(4-fluorophenyl)sulfonylamino]butanamide

N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-[(4-fluorophenyl)sulfonylamino]butanamide (PubChem CID 9478044) has the molecular formula C20H25FN2O5S and a molecular weight of 424.49 g/mol. Its IUPAC name is N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-[(4-fluorophenyl)sulfonylamino]butanamide.

Molecular Properties

Compound NameN-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-[(4-fluorophenyl)sulfonylamino]butanamide
PubChem CID9478044
Molecular FormulaC20H25FN2O5S
Molecular Weight424.49 g/mol
Exact Mass424.15
IUPAC NameN-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-[(4-fluorophenyl)sulfonylamino]butanamide
SMILESCOc1ccc(OC)c([C@H](C)NC(=O)CCCNS(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C20H25FN2O5S/c1-14(18-13-16(27-2)8-11-19(18)28-3)23-20(24)5-4-12-22-29(25,26)17-9-6-15(21)7-10-17/h6-11,13-14,22H,4-5,12H2,1-3H3,(H,23,24)/t14-/m0/s1
InChIKeyQGCAYHMXQQIRBU-AWEZNQCLSA-N
XLogP2.78
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 52.78
H-Bond Donors ≤ 52
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-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-[(4-fluorophenyl)sulfonylamino]butanamide?
The IUPAC name of N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-[(4-fluorophenyl)sulfonylamino]butanamide (CID 9478044) is N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-[(4-fluorophenyl)sulfonylamino]butanamide.
What is the SMILES notation for N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-[(4-fluorophenyl)sulfonylamino]butanamide?
The canonical SMILES for N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-[(4-fluorophenyl)sulfonylamino]butanamide is COc1ccc(OC)c([C@H](C)NC(=O)CCCNS(=O)(=O)c2ccc(F)cc2)c1.
What is the InChIKey of N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-[(4-fluorophenyl)sulfonylamino]butanamide?
The InChIKey is QGCAYHMXQQIRBU-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H25FN2O5S/c1-14(18-13-16(27-2)8-11-19(18)28-3)23-20(24)5-4-12-22-29(25,26)17-9-6-15(21)7-10-17/h6-11,13-14,22H,4-5,12H2,1-3H3,(H,23,24)/t14-/m0/s1.
What are the key properties of N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-[(4-fluorophenyl)sulfonylamino]butanamide?
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-[(4-fluorophenyl)sulfonylamino]butanamide has a molecular weight of 424.49 g/mol, XLogP of 2.78, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-[(4-fluorophenyl)sulfonylamino]butanamide is sourced from PubChem (CID 9478044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).