3-[[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]sulfamoyl]-4,5-dimethylbenzoate

C18H18FN2O6S- — CID 9238868

IUPAC3-[[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]sulfamoyl]-4,5-dimethylbenzoate
SMILESCc1cc(C(=O)[O-])cc(S(=O)(=O)NNC(=O)[C@H](C)Oc2ccc(F)cc2)c1C
InChIInChI=1S/C18H19FN2O6S/c1-10-8-13(18(23)24)9-16(11(10)2)28(25,26)21-20-17(22)12(3)27-15-6-4-14(19)5-7-15/h4-9,12,21H,1-3H3,(H,20,22)(H,23,24)/p-1/t12-/m0/s1
InChIKeyQHXDHOCDPHRFGC-LBPRGKRZSA-M
MW409.42 g/mol
LogP0.58
Rot. Bonds7

About 3-[[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]sulfamoyl]-4,5-dimethylbenzoate

3-[[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]sulfamoyl]-4,5-dimethylbenzoate (PubChem CID 9238868) has the molecular formula C18H18FN2O6S- and a molecular weight of 409.42 g/mol. Its IUPAC name is 3-[[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]sulfamoyl]-4,5-dimethylbenzoate.

Molecular Properties

Compound Name3-[[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]sulfamoyl]-4,5-dimethylbenzoate
PubChem CID9238868
Molecular FormulaC18H18FN2O6S-
Molecular Weight409.42 g/mol
Exact Mass409.09
IUPAC Name3-[[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]sulfamoyl]-4,5-dimethylbenzoate
SMILESCc1cc(C(=O)[O-])cc(S(=O)(=O)NNC(=O)[C@H](C)Oc2ccc(F)cc2)c1C
InChIInChI=1S/C18H19FN2O6S/c1-10-8-13(18(23)24)9-16(11(10)2)28(25,26)21-20-17(22)12(3)27-15-6-4-14(19)5-7-15/h4-9,12,21H,1-3H3,(H,20,22)(H,23,24)/p-1/t12-/m0/s1
InChIKeyQHXDHOCDPHRFGC-LBPRGKRZSA-M
XLogP0.58
TPSA124.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(4-cyanophenoxy)-N'-(2,5-difluorophenyl)sulfonylpropanehydrazide
CID 9238081
2-(4-acetylphenoxy)-N'-[2-(4-fluorophenoxy)propanoyl]propanehydrazide
CID 24554519
N'-[2-(4-fluorophenoxy)propanoyl]-2,3-dimethylbenzohydrazide
CID 51161387
(2S)-N'-[(2R)-2-(4-fluorophenoxy)propanoyl]-2-(4-methoxyphenoxy)propanehydrazide
CID 42091432
5-[[2-(3-bromophenoxy)propanoylamino]carbamoyl]-N,2,3-trimethylbenzenesulfonamide
CID 55364613
3,5-difluoro-N'-[2-(4-fluorophenoxy)propanoyl]benzohydrazide
CID 4820872
N'-(4-chloro-2-fluorophenyl)sulfonyl-2-(4-ethoxyphenoxy)propanehydrazide
CID 55353346
(2S)-N-(2,6-dimethylphenyl)-2-(4-fluorophenoxy)propanamide
CID 51473397
(2R)-N-(2,3-dimethylphenyl)-2-(4-fluorophenoxy)propanamide
CID 7733032
(2S)-N-(2,3-dimethylphenyl)-2-(4-fluorophenoxy)propanamide
CID 7733033
3-[[2-(4-fluorophenoxy)propanoylamino]carbamoyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 43004149
1-(3,4-dimethylphenyl)-2-(4-fluorophenoxy)propan-1-one
CID 43413219

Frequently Asked Questions

What is the IUPAC name of 3-[[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]sulfamoyl]-4,5-dimethylbenzoate?
The IUPAC name of 3-[[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]sulfamoyl]-4,5-dimethylbenzoate (CID 9238868) is 3-[[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]sulfamoyl]-4,5-dimethylbenzoate.
What is the SMILES notation for 3-[[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]sulfamoyl]-4,5-dimethylbenzoate?
The canonical SMILES for 3-[[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]sulfamoyl]-4,5-dimethylbenzoate is Cc1cc(C(=O)[O-])cc(S(=O)(=O)NNC(=O)[C@H](C)Oc2ccc(F)cc2)c1C.
What is the InChIKey of 3-[[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]sulfamoyl]-4,5-dimethylbenzoate?
The InChIKey is QHXDHOCDPHRFGC-LBPRGKRZSA-M. The full InChI is InChI=1S/C18H19FN2O6S/c1-10-8-13(18(23)24)9-16(11(10)2)28(25,26)21-20-17(22)12(3)27-15-6-4-14(19)5-7-15/h4-9,12,21H,1-3H3,(H,20,22)(H,23,24)/p-1/t12-/m0/s1.
What are the key properties of 3-[[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]sulfamoyl]-4,5-dimethylbenzoate?
3-[[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]sulfamoyl]-4,5-dimethylbenzoate has a molecular weight of 409.42 g/mol, XLogP of 0.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]sulfamoyl]-4,5-dimethylbenzoate is sourced from PubChem (CID 9238868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).