3-[[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]carbamoyl]-4-methoxybenzenesulfonamide

C17H18FN3O6S — CID 9367206

IUPAC3-[[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]carbamoyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(N)(=O)=O)cc1C(=O)NNC(=O)[C@H](C)Oc1ccc(F)cc1
InChIInChI=1S/C17H18FN3O6S/c1-10(27-12-5-3-11(18)4-6-12)16(22)20-21-17(23)14-9-13(28(19,24)25)7-8-15(14)26-2/h3-10H,1-2H3,(H,20,22)(H,21,23)(H2,19,24,25)/t10-/m0/s1
InChIKeyLCLCMNJMSIDVHI-JTQLQIEISA-N
MW411.41 g/mol
LogP0.71
Rot. Bonds6

About 3-[[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]carbamoyl]-4-methoxybenzenesulfonamide

3-[[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]carbamoyl]-4-methoxybenzenesulfonamide (PubChem CID 9367206) has the molecular formula C17H18FN3O6S and a molecular weight of 411.41 g/mol. Its IUPAC name is 3-[[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]carbamoyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound Name3-[[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]carbamoyl]-4-methoxybenzenesulfonamide
PubChem CID9367206
Molecular FormulaC17H18FN3O6S
Molecular Weight411.41 g/mol
Exact Mass411.09
IUPAC Name3-[[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]carbamoyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(N)(=O)=O)cc1C(=O)NNC(=O)[C@H](C)Oc1ccc(F)cc1
InChIInChI=1S/C17H18FN3O6S/c1-10(27-12-5-3-11(18)4-6-12)16(22)20-21-17(23)14-9-13(28(19,24)25)7-8-15(14)26-2/h3-10H,1-2H3,(H,20,22)(H,21,23)(H2,19,24,25)/t10-/m0/s1
InChIKeyLCLCMNJMSIDVHI-JTQLQIEISA-N
XLogP0.71
TPSA136.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[(4-fluorobenzoyl)amino]carbamoyl]-4-methoxybenzenesulfonamide
CID 7964817
4-methoxy-3-[[(4-propan-2-yloxybenzoyl)amino]carbamoyl]benzenesulfonamide
CID 27644258
N'-[(2S)-2-(4-fluorophenoxy)propanoyl]-2-methoxy-5-nitrobenzohydrazide
CID 9160118
3-[[2-(4-fluorophenoxy)propanoylamino]carbamoyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 43004149
2-bromo-5-fluoro-N'-[(2R)-2-(4-fluorophenoxy)propanoyl]benzohydrazide
CID 9160446
(2S)-N'-[(2R)-2-(4-fluorophenoxy)propanoyl]-2-(4-methoxyphenoxy)propanehydrazide
CID 42091432
4-chloro-N,N-diethyl-3-[[2-(4-fluorophenoxy)propanoylamino]carbamoyl]benzenesulfonamide
CID 43004132
3,5-difluoro-N'-[2-(4-fluorophenoxy)propanoyl]benzohydrazide
CID 4820872
2-ethoxy-N'-[(2S)-2-(4-fluorophenoxy)propanoyl]benzohydrazide
CID 26003921
N'-[(2S)-2-(4-ethoxyphenoxy)propanoyl]-2,4,5-trimethoxybenzohydrazide
CID 9343633
N-[(2-bromo-5-fluorophenyl)methyl]-2-methoxy-5-sulfamoylbenzamide
CID 55947717
N-[2-[2-[2-(4-fluorophenoxy)propanoyl]hydrazinyl]-2-oxoethyl]-4-methoxybenzenesulfonamide
CID 24638338

Frequently Asked Questions

What is the IUPAC name of 3-[[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]carbamoyl]-4-methoxybenzenesulfonamide?
The IUPAC name of 3-[[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]carbamoyl]-4-methoxybenzenesulfonamide (CID 9367206) is 3-[[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]carbamoyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for 3-[[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]carbamoyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for 3-[[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]carbamoyl]-4-methoxybenzenesulfonamide is COc1ccc(S(N)(=O)=O)cc1C(=O)NNC(=O)[C@H](C)Oc1ccc(F)cc1.
What is the InChIKey of 3-[[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]carbamoyl]-4-methoxybenzenesulfonamide?
The InChIKey is LCLCMNJMSIDVHI-JTQLQIEISA-N. The full InChI is InChI=1S/C17H18FN3O6S/c1-10(27-12-5-3-11(18)4-6-12)16(22)20-21-17(23)14-9-13(28(19,24)25)7-8-15(14)26-2/h3-10H,1-2H3,(H,20,22)(H,21,23)(H2,19,24,25)/t10-/m0/s1.
What are the key properties of 3-[[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]carbamoyl]-4-methoxybenzenesulfonamide?
3-[[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]carbamoyl]-4-methoxybenzenesulfonamide has a molecular weight of 411.41 g/mol, XLogP of 0.71, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]carbamoyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 9367206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).