[4-[[(2,4-dichlorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate

C20H22Cl2N2O5S — CID 3340950

IUPAC[4-[[(2,4-dichlorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(CN(CC2CCCO2)C(=O)Nc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C20H22Cl2N2O5S/c1-30(26,27)29-16-7-4-14(5-8-16)12-24(13-17-3-2-10-28-17)20(25)23-19-9-6-15(21)11-18(19)22/h4-9,11,17H,2-3,10,12-13H2,1H3,(H,23,25)
InChIKeyLYSSCUBAHOCPHA-UHFFFAOYSA-N
MW473.38 g/mol
LogP4.54
Rot. Bonds7

About [4-[[(2,4-dichlorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate

[4-[[(2,4-dichlorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate (PubChem CID 3340950) has the molecular formula C20H22Cl2N2O5S and a molecular weight of 473.38 g/mol. Its IUPAC name is [4-[[(2,4-dichlorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[[(2,4-dichlorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
PubChem CID3340950
Molecular FormulaC20H22Cl2N2O5S
Molecular Weight473.38 g/mol
Exact Mass472.06
IUPAC Name[4-[[(2,4-dichlorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(CN(CC2CCCO2)C(=O)Nc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C20H22Cl2N2O5S/c1-30(26,27)29-16-7-4-14(5-8-16)12-24(13-17-3-2-10-28-17)20(25)23-19-9-6-15(21)11-18(19)22/h4-9,11,17H,2-3,10,12-13H2,1H3,(H,23,25)
InChIKeyLYSSCUBAHOCPHA-UHFFFAOYSA-N
XLogP4.54
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.38
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-[[(3-methylphenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] methanesulfonate
CID 7287996
[4-[[butylcarbamoyl(oxolan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
CID 4019378
3-(2,4-dichlorophenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)urea
CID 42773317
3-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 40622198
2,4-dichloro-N-[(4-chlorophenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 19118825
N-benzyl-2-[(2,4-dichlorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(furan-2-ylmethyl)acetamide
CID 3682047
[4-[[(3-methoxybenzoyl)-(oxolan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
CID 3364306
[4-[[(3-methoxybenzoyl)-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] methanesulfonate
CID 7482553
[4-[[oxolan-2-ylmethyl-(2-phenoxyacetyl)amino]methyl]phenyl] methanesulfonate
CID 3982068
[4-[[heptanoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl] methanesulfonate
CID 7414570
ethyl 4-[(4-methylsulfonyloxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-4-oxobutanoate
CID 7216377
[4-[[[(2R)-oxolan-2-yl]methyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] methanesulfonate
CID 7283239

Frequently Asked Questions

What is the IUPAC name of [4-[[(2,4-dichlorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [4-[[(2,4-dichlorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate (CID 3340950) is [4-[[(2,4-dichlorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[[(2,4-dichlorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[[(2,4-dichlorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate is CS(=O)(=O)Oc1ccc(CN(CC2CCCO2)C(=O)Nc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of [4-[[(2,4-dichlorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate?
The InChIKey is LYSSCUBAHOCPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O5S/c1-30(26,27)29-16-7-4-14(5-8-16)12-24(13-17-3-2-10-28-17)20(25)23-19-9-6-15(21)11-18(19)22/h4-9,11,17H,2-3,10,12-13H2,1H3,(H,23,25).
What are the key properties of [4-[[(2,4-dichlorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate?
[4-[[(2,4-dichlorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate has a molecular weight of 473.38 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2,4-dichlorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 3340950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).