2-[[2-[[4-[[(4-chlorophenyl)-phenylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetyl]amino]ethanesulfonic acid;hydrate

C25H33ClN2O8S — CID 88876702

IUPAC2-[[2-[[4-[[(4-chlorophenyl)-phenylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetyl]amino]ethanesulfonic acid;hydrate
SMILESO.O=C(COCC1CCC(COC(=O)N(c2ccccc2)c2ccc(Cl)cc2)CC1)NCCS(=O)(=O)O
InChIInChI=1S/C25H31ClN2O7S.H2O/c26-21-10-12-23(13-11-21)28(22-4-2-1-3-5-22)25(30)35-17-20-8-6-19(7-9-20)16-34-18-24(29)27-14-15-36(31,32)33;/h1-5,10-13,19-20H,6-9,14-18H2,(H,27,29)(H,31,32,33);1H2
InChIKeyADJVBJXOGOWLFC-UHFFFAOYSA-N
MW557.07 g/mol
LogP3.62
Rot. Bonds11

About 2-[[2-[[4-[[(4-chlorophenyl)-phenylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetyl]amino]ethanesulfonic acid;hydrate

2-[[2-[[4-[[(4-chlorophenyl)-phenylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetyl]amino]ethanesulfonic acid;hydrate (PubChem CID 88876702) has the molecular formula C25H33ClN2O8S and a molecular weight of 557.07 g/mol. Its IUPAC name is 2-[[2-[[4-[[(4-chlorophenyl)-phenylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetyl]amino]ethanesulfonic acid;hydrate.

Molecular Properties

Compound Name2-[[2-[[4-[[(4-chlorophenyl)-phenylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetyl]amino]ethanesulfonic acid;hydrate
PubChem CID88876702
Molecular FormulaC25H33ClN2O8S
Molecular Weight557.07 g/mol
Exact Mass556.16
IUPAC Name2-[[2-[[4-[[(4-chlorophenyl)-phenylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetyl]amino]ethanesulfonic acid;hydrate
SMILESO.O=C(COCC1CCC(COC(=O)N(c2ccccc2)c2ccc(Cl)cc2)CC1)NCCS(=O)(=O)O
InChIInChI=1S/C25H31ClN2O7S.H2O/c26-21-10-12-23(13-11-21)28(22-4-2-1-3-5-22)25(30)35-17-20-8-6-19(7-9-20)16-34-18-24(29)27-14-15-36(31,32)33;/h1-5,10-13,19-20H,6-9,14-18H2,(H,27,29)(H,31,32,33);1H2
InChIKeyADJVBJXOGOWLFC-UHFFFAOYSA-N
XLogP3.62
TPSA153.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.07
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[[2-[[4-[[(4-chlorophenyl)-phenylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetyl]amino]ethanesulfonic acid;hydrate with MolForge

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Related Compounds

potassium;2-[[2-[[4-[[(4-chlorophenyl)-phenylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetyl]amino]ethanesulfonic acid;hydride
CID 173465986
2-[[2-[[4-[[(4-chlorophenyl)-phenylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetyl]amino]ethylsulfonyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 88876922
cyclohexylmethyl N-(4-chlorophenyl)-N-phenylcarbamate;2-methoxyacetamide
CID 169189359
2-chloro-N-[2-[[2-(cyclopropylmethoxy)acetyl]amino]ethyl]benzamide
CID 47036707
cyclohexylmethyl N-(4-chlorophenyl)-N-(4-hydroxyphenyl)carbamate
CID 143865656
sodium;2-[[4-[[(3-fluorophenyl)-phenylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetic acid;hydride
CID 173215030
N-[2-(2-chlorophenyl)-2-hydroxyethyl]-2-(cyclopropylmethoxy)acetamide
CID 111450934
2-[[4-[[[(4-chloro-2-fluorophenyl)-phenylcarbamoyl]amino]methyl]cyclohexyl]methoxy]acetic acid
CID 151116248
N-(2-amino-2-phenylethyl)-2-(cyclopropylmethoxy)acetamide;hydrochloride
CID 119529587
2-[[2-[[4-[[6-(4-methylphenyl)-3-oxo-1-phenyl-4H-1,2,4-triazin-2-yl]methyl]cyclohexyl]methoxy]acetyl]amino]ethanesulfonic acid
CID 155355180
cyclohexylmethyl N-(3-methoxyphenyl)-N-phenylcarbamate
CID 143865566
2-(4-chlorophenyl)-N-[2-[methyl(phenyl)sulfamoyl]ethyl]acetamide
CID 110287682

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-[[(4-chlorophenyl)-phenylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetyl]amino]ethanesulfonic acid;hydrate?
The IUPAC name of 2-[[2-[[4-[[(4-chlorophenyl)-phenylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetyl]amino]ethanesulfonic acid;hydrate (CID 88876702) is 2-[[2-[[4-[[(4-chlorophenyl)-phenylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetyl]amino]ethanesulfonic acid;hydrate.
What is the SMILES notation for 2-[[2-[[4-[[(4-chlorophenyl)-phenylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetyl]amino]ethanesulfonic acid;hydrate?
The canonical SMILES for 2-[[2-[[4-[[(4-chlorophenyl)-phenylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetyl]amino]ethanesulfonic acid;hydrate is O.O=C(COCC1CCC(COC(=O)N(c2ccccc2)c2ccc(Cl)cc2)CC1)NCCS(=O)(=O)O.
What is the InChIKey of 2-[[2-[[4-[[(4-chlorophenyl)-phenylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetyl]amino]ethanesulfonic acid;hydrate?
The InChIKey is ADJVBJXOGOWLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN2O7S.H2O/c26-21-10-12-23(13-11-21)28(22-4-2-1-3-5-22)25(30)35-17-20-8-6-19(7-9-20)16-34-18-24(29)27-14-15-36(31,32)33;/h1-5,10-13,19-20H,6-9,14-18H2,(H,27,29)(H,31,32,33);1H2.
What are the key properties of 2-[[2-[[4-[[(4-chlorophenyl)-phenylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetyl]amino]ethanesulfonic acid;hydrate?
2-[[2-[[4-[[(4-chlorophenyl)-phenylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetyl]amino]ethanesulfonic acid;hydrate has a molecular weight of 557.07 g/mol, XLogP of 3.62, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-[[(4-chlorophenyl)-phenylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetyl]amino]ethanesulfonic acid;hydrate is sourced from PubChem (CID 88876702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).