[3-[[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate

C19H23BrN2O5S — CID 4589374

IUPAC[3-[[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1cccc(CN(CCOC)C(=O)Nc2ccc(Br)cc2)c1
InChIInChI=1S/C19H23BrN2O5S/c1-3-28(24,25)27-18-6-4-5-15(13-18)14-22(11-12-26-2)19(23)21-17-9-7-16(20)8-10-17/h4-10,13H,3,11-12,14H2,1-2H3,(H,21,23)
InChIKeyAFBINKYRGJXYSD-UHFFFAOYSA-N
MW471.37 g/mol
LogP3.86
Rot. Bonds9

About [3-[[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate

[3-[[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate (PubChem CID 4589374) has the molecular formula C19H23BrN2O5S and a molecular weight of 471.37 g/mol. Its IUPAC name is [3-[[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate.

Molecular Properties

Compound Name[3-[[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate
PubChem CID4589374
Molecular FormulaC19H23BrN2O5S
Molecular Weight471.37 g/mol
Exact Mass470.05
IUPAC Name[3-[[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1cccc(CN(CCOC)C(=O)Nc2ccc(Br)cc2)c1
InChIInChI=1S/C19H23BrN2O5S/c1-3-28(24,25)27-18-6-4-5-15(13-18)14-22(11-12-26-2)19(23)21-17-9-7-16(20)8-10-17/h4-10,13H,3,11-12,14H2,1-2H3,(H,21,23)
InChIKeyAFBINKYRGJXYSD-UHFFFAOYSA-N
XLogP3.86
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.37
LogP ≤ 53.86
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

[3-[[(4-ethoxyphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate
CID 4592003
[3-[[(3-bromophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] methanesulfonate
CID 5130568
[3-[[2,2-dimethylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate
CID 42775975
3-(4-bromophenyl)-1-(2-hydroxyethyl)-1-[(3-methoxyphenyl)methyl]urea
CID 71655123
[3-[[(3,5-dimethoxyphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] methanesulfonate
CID 3611617
[3-[[2-methoxyethyl-(2-thiophen-2-ylacetyl)amino]methyl]phenyl] ethanesulfonate
CID 4147000
[3-[[(3-methylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
CID 42776091
[3-[[2-methoxyethyl(naphthalen-1-ylcarbamoyl)amino]methyl]phenyl] methanesulfonate
CID 42775572
[3-[[2-methoxyethyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 4088813
[3-[[3-cyclopentylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate
CID 4116049
[3-[[2-methoxyethyl-[(3-methylphenyl)carbamoyl]amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 5110209
[3-[[(4-bromobenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4682077

Frequently Asked Questions

What is the IUPAC name of [3-[[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate?
The IUPAC name of [3-[[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate (CID 4589374) is [3-[[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate.
What is the SMILES notation for [3-[[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate?
The canonical SMILES for [3-[[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate is CCS(=O)(=O)Oc1cccc(CN(CCOC)C(=O)Nc2ccc(Br)cc2)c1.
What is the InChIKey of [3-[[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate?
The InChIKey is AFBINKYRGJXYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O5S/c1-3-28(24,25)27-18-6-4-5-15(13-18)14-22(11-12-26-2)19(23)21-17-9-7-16(20)8-10-17/h4-10,13H,3,11-12,14H2,1-2H3,(H,21,23).
What are the key properties of [3-[[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate?
[3-[[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate has a molecular weight of 471.37 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate is sourced from PubChem (CID 4589374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).