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

C25H32ClKN2O7S — CID 173465986

IUPACpotassium;2-[[2-[[4-[[(4-chlorophenyl)-phenylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetyl]amino]ethanesulfonic acid;hydride
SMILESO=C(COCC1CCC(COC(=O)N(c2ccccc2)c2ccc(Cl)cc2)CC1)NCCS(=O)(=O)O.[H-].[K+]
InChIInChI=1S/C25H31ClN2O7S.K.H/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);;/q;+1;-1
InChIKeyFVRPFXMMTANUIJ-UHFFFAOYSA-N
MW579.16 g/mol
LogP1.56
Rot. Bonds11

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

potassium;2-[[2-[[4-[[(4-chlorophenyl)-phenylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetyl]amino]ethanesulfonic acid;hydride (PubChem CID 173465986) has the molecular formula C25H32ClKN2O7S and a molecular weight of 579.16 g/mol. Its IUPAC name is potassium;2-[[2-[[4-[[(4-chlorophenyl)-phenylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetyl]amino]ethanesulfonic acid;hydride.

Molecular Properties

Compound Namepotassium;2-[[2-[[4-[[(4-chlorophenyl)-phenylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetyl]amino]ethanesulfonic acid;hydride
PubChem CID173465986
Molecular FormulaC25H32ClKN2O7S
Molecular Weight579.16 g/mol
Exact Mass578.13
IUPAC Namepotassium;2-[[2-[[4-[[(4-chlorophenyl)-phenylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetyl]amino]ethanesulfonic acid;hydride
SMILESO=C(COCC1CCC(COC(=O)N(c2ccccc2)c2ccc(Cl)cc2)CC1)NCCS(=O)(=O)O.[H-].[K+]
InChIInChI=1S/C25H31ClN2O7S.K.H/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);;/q;+1;-1
InChIKeyFVRPFXMMTANUIJ-UHFFFAOYSA-N
XLogP1.56
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.16
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

2-[[2-[[4-[[(4-chlorophenyl)-phenylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetyl]amino]ethanesulfonic acid;hydrate
CID 88876702
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
sodium;2-[[4-[[(3-fluorophenyl)-phenylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetic acid;hydride
CID 173215030
2-chloro-N-[2-[[2-(cyclopropylmethoxy)acetyl]amino]ethyl]benzamide
CID 47036707
cyclohexylmethyl N-(4-chlorophenyl)-N-(4-hydroxyphenyl)carbamate
CID 143865656
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
N-(2-benzyl-3-methylbutyl)-2-(cyclopropylmethoxy)acetamide
CID 119045232

Frequently Asked Questions

What is the IUPAC name of potassium;2-[[2-[[4-[[(4-chlorophenyl)-phenylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetyl]amino]ethanesulfonic acid;hydride?
The IUPAC name of potassium;2-[[2-[[4-[[(4-chlorophenyl)-phenylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetyl]amino]ethanesulfonic acid;hydride (CID 173465986) is potassium;2-[[2-[[4-[[(4-chlorophenyl)-phenylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetyl]amino]ethanesulfonic acid;hydride.
What is the SMILES notation for potassium;2-[[2-[[4-[[(4-chlorophenyl)-phenylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetyl]amino]ethanesulfonic acid;hydride?
The canonical SMILES for potassium;2-[[2-[[4-[[(4-chlorophenyl)-phenylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetyl]amino]ethanesulfonic acid;hydride is O=C(COCC1CCC(COC(=O)N(c2ccccc2)c2ccc(Cl)cc2)CC1)NCCS(=O)(=O)O.[H-].[K+].
What is the InChIKey of potassium;2-[[2-[[4-[[(4-chlorophenyl)-phenylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetyl]amino]ethanesulfonic acid;hydride?
The InChIKey is FVRPFXMMTANUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN2O7S.K.H/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);;/q;+1;-1.
What are the key properties of potassium;2-[[2-[[4-[[(4-chlorophenyl)-phenylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetyl]amino]ethanesulfonic acid;hydride?
potassium;2-[[2-[[4-[[(4-chlorophenyl)-phenylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetyl]amino]ethanesulfonic acid;hydride has a molecular weight of 579.16 g/mol, XLogP of 1.56, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;2-[[2-[[4-[[(4-chlorophenyl)-phenylcarbamoyl]oxymethyl]cyclohexyl]methoxy]acetyl]amino]ethanesulfonic acid;hydride is sourced from PubChem (CID 173465986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).