4-[[4-[(Z)-N-ethoxy-C-methylcarbonimidoyl]phenyl]sulfonyl-methylamino]butanoic acid

C15H22N2O5S — CID 27718147

IUPAC4-[[4-[(Z)-N-ethoxy-C-methylcarbonimidoyl]phenyl]sulfonyl-methylamino]butanoic acid
SMILESCCO/N=C(/C)c1ccc(S(=O)(=O)N(C)CCCC(=O)O)cc1
InChIInChI=1S/C15H22N2O5S/c1-4-22-16-12(2)13-7-9-14(10-8-13)23(20,21)17(3)11-5-6-15(18)19/h7-10H,4-6,11H2,1-3H3,(H,18,19)/b16-12-
InChIKeyGYGVUWAJWIDHCQ-VBKFSLOCSA-N
MW342.42 g/mol
LogP1.93
Rot. Bonds9

About 4-[[4-[(Z)-N-ethoxy-C-methylcarbonimidoyl]phenyl]sulfonyl-methylamino]butanoic acid

4-[[4-[(Z)-N-ethoxy-C-methylcarbonimidoyl]phenyl]sulfonyl-methylamino]butanoic acid (PubChem CID 27718147) has the molecular formula C15H22N2O5S and a molecular weight of 342.42 g/mol. Its IUPAC name is 4-[[4-[(Z)-N-ethoxy-C-methylcarbonimidoyl]phenyl]sulfonyl-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[4-[(Z)-N-ethoxy-C-methylcarbonimidoyl]phenyl]sulfonyl-methylamino]butanoic acid
PubChem CID27718147
Molecular FormulaC15H22N2O5S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name4-[[4-[(Z)-N-ethoxy-C-methylcarbonimidoyl]phenyl]sulfonyl-methylamino]butanoic acid
SMILESCCO/N=C(/C)c1ccc(S(=O)(=O)N(C)CCCC(=O)O)cc1
InChIInChI=1S/C15H22N2O5S/c1-4-22-16-12(2)13-7-9-14(10-8-13)23(20,21)17(3)11-5-6-15(18)19/h7-10H,4-6,11H2,1-3H3,(H,18,19)/b16-12-
InChIKeyGYGVUWAJWIDHCQ-VBKFSLOCSA-N
XLogP1.93
TPSA96.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[methyl-[4-[(E)-C-methyl-N-(oxolan-3-ylmethoxy)carbonimidoyl]phenyl]sulfonylamino]butanoic acid
CID 146089936
4-[methyl-(4-methylsulfonylphenyl)sulfonylamino]butanoic acid
CID 43244916
4-[methyl-[4-[(Z)-C-methyl-N-(1H-pyrrole-2-carbonylamino)carbonimidoyl]phenyl]sulfonylamino]butanoic acid
CID 9027332
3-[methyl-(4-propanoylphenyl)sulfonylamino]propanoic acid
CID 82164400
2-[4-[(4-acetylphenyl)sulfonyl-methylamino]butanoylamino]acetic acid
CID 119349970
4-[(3-bromo-4-chlorophenyl)sulfonyl-methylamino]butanoic acid
CID 106605185
4-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]butanoic acid
CID 39424256
4-[[2-[benzenesulfonyl(methyl)amino]acetyl]-methylamino]butanoic acid
CID 119136438
4-[(4-cyano-3-methylphenyl)sulfonyl-methylamino]butanoic acid
CID 106831543
4-[methyl-(1-methylpyrrol-3-yl)sulfonylamino]butanoic acid
CID 43294368
methyl 4-[(4-ethoxyphenyl)sulfonyl-methylamino]butanoate
CID 60715335
3-[4-[2-ethoxyethyl(methyl)sulfamoyl]phenyl]propanoic acid
CID 81035572

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(Z)-N-ethoxy-C-methylcarbonimidoyl]phenyl]sulfonyl-methylamino]butanoic acid?
The IUPAC name of 4-[[4-[(Z)-N-ethoxy-C-methylcarbonimidoyl]phenyl]sulfonyl-methylamino]butanoic acid (CID 27718147) is 4-[[4-[(Z)-N-ethoxy-C-methylcarbonimidoyl]phenyl]sulfonyl-methylamino]butanoic acid.
What is the SMILES notation for 4-[[4-[(Z)-N-ethoxy-C-methylcarbonimidoyl]phenyl]sulfonyl-methylamino]butanoic acid?
The canonical SMILES for 4-[[4-[(Z)-N-ethoxy-C-methylcarbonimidoyl]phenyl]sulfonyl-methylamino]butanoic acid is CCO/N=C(/C)c1ccc(S(=O)(=O)N(C)CCCC(=O)O)cc1.
What is the InChIKey of 4-[[4-[(Z)-N-ethoxy-C-methylcarbonimidoyl]phenyl]sulfonyl-methylamino]butanoic acid?
The InChIKey is GYGVUWAJWIDHCQ-VBKFSLOCSA-N. The full InChI is InChI=1S/C15H22N2O5S/c1-4-22-16-12(2)13-7-9-14(10-8-13)23(20,21)17(3)11-5-6-15(18)19/h7-10H,4-6,11H2,1-3H3,(H,18,19)/b16-12-.
What are the key properties of 4-[[4-[(Z)-N-ethoxy-C-methylcarbonimidoyl]phenyl]sulfonyl-methylamino]butanoic acid?
4-[[4-[(Z)-N-ethoxy-C-methylcarbonimidoyl]phenyl]sulfonyl-methylamino]butanoic acid has a molecular weight of 342.42 g/mol, XLogP of 1.93, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(Z)-N-ethoxy-C-methylcarbonimidoyl]phenyl]sulfonyl-methylamino]butanoic acid is sourced from PubChem (CID 27718147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).