[3-[[[(2S)-2-(4-ethoxyphenoxy)propanoyl]amino]carbamoyl]phenyl]methanesulfonamide

C19H23N3O6S — CID 52522344

IUPAC[3-[[[(2S)-2-(4-ethoxyphenoxy)propanoyl]amino]carbamoyl]phenyl]methanesulfonamide
SMILESCCOc1ccc(O[C@@H](C)C(=O)NNC(=O)c2cccc(CS(N)(=O)=O)c2)cc1
InChIInChI=1S/C19H23N3O6S/c1-3-27-16-7-9-17(10-8-16)28-13(2)18(23)21-22-19(24)15-6-4-5-14(11-15)12-29(20,25)26/h4-11,13H,3,12H2,1-2H3,(H,21,23)(H,22,24)(H2,20,25,26)/t13-/m0/s1
InChIKeyCKHGYCKHYAGOTN-ZDUSSCGKSA-N
MW421.48 g/mol
LogP1.10
Rot. Bonds8

About [3-[[[(2S)-2-(4-ethoxyphenoxy)propanoyl]amino]carbamoyl]phenyl]methanesulfonamide

[3-[[[(2S)-2-(4-ethoxyphenoxy)propanoyl]amino]carbamoyl]phenyl]methanesulfonamide (PubChem CID 52522344) has the molecular formula C19H23N3O6S and a molecular weight of 421.48 g/mol. Its IUPAC name is [3-[[[(2S)-2-(4-ethoxyphenoxy)propanoyl]amino]carbamoyl]phenyl]methanesulfonamide.

Molecular Properties

Compound Name[3-[[[(2S)-2-(4-ethoxyphenoxy)propanoyl]amino]carbamoyl]phenyl]methanesulfonamide
PubChem CID52522344
Molecular FormulaC19H23N3O6S
Molecular Weight421.48 g/mol
Exact Mass421.13
IUPAC Name[3-[[[(2S)-2-(4-ethoxyphenoxy)propanoyl]amino]carbamoyl]phenyl]methanesulfonamide
SMILESCCOc1ccc(O[C@@H](C)C(=O)NNC(=O)c2cccc(CS(N)(=O)=O)c2)cc1
InChIInChI=1S/C19H23N3O6S/c1-3-27-16-7-9-17(10-8-16)28-13(2)18(23)21-22-19(24)15-6-4-5-14(11-15)12-29(20,25)26/h4-11,13H,3,12H2,1-2H3,(H,21,23)(H,22,24)(H2,20,25,26)/t13-/m0/s1
InChIKeyCKHGYCKHYAGOTN-ZDUSSCGKSA-N
XLogP1.10
TPSA136.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 51.10
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-[[[(2R)-2-(4-ethoxyphenoxy)propanoyl]amino]carbamoyl]phenyl]methanesulfonamide
CID 52522345
3,4-diethoxy-N'-[2-(4-ethoxyphenoxy)propanoyl]benzohydrazide
CID 43003826
3-cyano-N'-[(2R)-2-(4-ethoxyphenoxy)propanoyl]benzohydrazide
CID 8960544
3-ethoxy-N'-[(2R)-2-naphthalen-2-yloxypropanoyl]benzohydrazide
CID 9294538
N-[(2S)-1-[2-[(2S)-2-(4-ethoxyphenoxy)propanoyl]hydrazinyl]-1-oxopropan-2-yl]-3-methylbenzamide
CID 9425095
N'-[2-(4-ethoxyphenoxy)propanoyl]-2-phenoxypropanehydrazide
CID 42908805
methyl 4-[[[(2S)-2-(4-ethoxyphenoxy)propanoyl]amino]carbamoyl]benzoate
CID 9343601
N'-[(2S)-2-(4-ethoxyphenoxy)propanoyl]-3-methoxy-4-methylbenzohydrazide
CID 9088677
N'-[2-(4-bromophenoxy)propanoyl]-4-ethoxy-3-methoxybenzohydrazide
CID 42910218
N'-[2-(4-ethoxyphenoxy)propanoyl]-3-fluoro-4-methylbenzohydrazide
CID 24503076
N'-[(2S)-2-(4-ethylphenoxy)propanoyl]-3-methylbenzohydrazide
CID 9237504
5-[[2-(4-ethoxyphenoxy)propanoylamino]carbamoyl]-N,N-diethyl-2-fluorobenzenesulfonamide
CID 55343944

Frequently Asked Questions

What is the IUPAC name of [3-[[[(2S)-2-(4-ethoxyphenoxy)propanoyl]amino]carbamoyl]phenyl]methanesulfonamide?
The IUPAC name of [3-[[[(2S)-2-(4-ethoxyphenoxy)propanoyl]amino]carbamoyl]phenyl]methanesulfonamide (CID 52522344) is [3-[[[(2S)-2-(4-ethoxyphenoxy)propanoyl]amino]carbamoyl]phenyl]methanesulfonamide.
What is the SMILES notation for [3-[[[(2S)-2-(4-ethoxyphenoxy)propanoyl]amino]carbamoyl]phenyl]methanesulfonamide?
The canonical SMILES for [3-[[[(2S)-2-(4-ethoxyphenoxy)propanoyl]amino]carbamoyl]phenyl]methanesulfonamide is CCOc1ccc(O[C@@H](C)C(=O)NNC(=O)c2cccc(CS(N)(=O)=O)c2)cc1.
What is the InChIKey of [3-[[[(2S)-2-(4-ethoxyphenoxy)propanoyl]amino]carbamoyl]phenyl]methanesulfonamide?
The InChIKey is CKHGYCKHYAGOTN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H23N3O6S/c1-3-27-16-7-9-17(10-8-16)28-13(2)18(23)21-22-19(24)15-6-4-5-14(11-15)12-29(20,25)26/h4-11,13H,3,12H2,1-2H3,(H,21,23)(H,22,24)(H2,20,25,26)/t13-/m0/s1.
What are the key properties of [3-[[[(2S)-2-(4-ethoxyphenoxy)propanoyl]amino]carbamoyl]phenyl]methanesulfonamide?
[3-[[[(2S)-2-(4-ethoxyphenoxy)propanoyl]amino]carbamoyl]phenyl]methanesulfonamide has a molecular weight of 421.48 g/mol, XLogP of 1.10, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[(2S)-2-(4-ethoxyphenoxy)propanoyl]amino]carbamoyl]phenyl]methanesulfonamide is sourced from PubChem (CID 52522344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).