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

C21H28N2O6S — CID 4592003

IUPAC[3-[[(4-ethoxyphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate
SMILESCCOc1ccc(NC(=O)N(CCOC)Cc2cccc(OS(=O)(=O)CC)c2)cc1
InChIInChI=1S/C21H28N2O6S/c1-4-28-19-11-9-18(10-12-19)22-21(24)23(13-14-27-3)16-17-7-6-8-20(15-17)29-30(25,26)5-2/h6-12,15H,4-5,13-14,16H2,1-3H3,(H,22,24)
InChIKeyPKBZPFGAJZOOOJ-UHFFFAOYSA-N
MW436.53 g/mol
LogP3.49
Rot. Bonds11

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

[3-[[(4-ethoxyphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate (PubChem CID 4592003) has the molecular formula C21H28N2O6S and a molecular weight of 436.53 g/mol. Its IUPAC name is [3-[[(4-ethoxyphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate.

Molecular Properties

Compound Name[3-[[(4-ethoxyphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate
PubChem CID4592003
Molecular FormulaC21H28N2O6S
Molecular Weight436.53 g/mol
Exact Mass436.17
IUPAC Name[3-[[(4-ethoxyphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate
SMILESCCOc1ccc(NC(=O)N(CCOC)Cc2cccc(OS(=O)(=O)CC)c2)cc1
InChIInChI=1S/C21H28N2O6S/c1-4-28-19-11-9-18(10-12-19)22-21(24)23(13-14-27-3)16-17-7-6-8-20(15-17)29-30(25,26)5-2/h6-12,15H,4-5,13-14,16H2,1-3H3,(H,22,24)
InChIKeyPKBZPFGAJZOOOJ-UHFFFAOYSA-N
XLogP3.49
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-[[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate
CID 4589374
[3-[[2,2-dimethylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate
CID 42775975
[3-[[(3,5-dimethoxyphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] methanesulfonate
CID 3611617
[3-[[(3-bromophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] methanesulfonate
CID 5130568
[3-[[2-methoxyethyl-(2-thiophen-2-ylacetyl)amino]methyl]phenyl] ethanesulfonate
CID 4147000
[3-[[3-cyclopentylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate
CID 4116049
[3-[[(2-ethoxyphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4172143
N-benzyl-2-[(4-ethoxyphenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3438236
[3-[[2-methoxyethyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 4088813
[3-[[2-methoxyethyl(naphthalen-1-ylcarbamoyl)amino]methyl]phenyl] methanesulfonate
CID 42775572
1-[bis(2-methoxyethyl)carbamoylamino]-4-fluorosulfonyloxybenzene
CID 154872347
[3-[[(3-methylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
CID 42776091

Frequently Asked Questions

What is the IUPAC name of [3-[[(4-ethoxyphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate?
The IUPAC name of [3-[[(4-ethoxyphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate (CID 4592003) is [3-[[(4-ethoxyphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate.
What is the SMILES notation for [3-[[(4-ethoxyphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate?
The canonical SMILES for [3-[[(4-ethoxyphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate is CCOc1ccc(NC(=O)N(CCOC)Cc2cccc(OS(=O)(=O)CC)c2)cc1.
What is the InChIKey of [3-[[(4-ethoxyphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate?
The InChIKey is PKBZPFGAJZOOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O6S/c1-4-28-19-11-9-18(10-12-19)22-21(24)23(13-14-27-3)16-17-7-6-8-20(15-17)29-30(25,26)5-2/h6-12,15H,4-5,13-14,16H2,1-3H3,(H,22,24).
What are the key properties of [3-[[(4-ethoxyphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate?
[3-[[(4-ethoxyphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate has a molecular weight of 436.53 g/mol, XLogP of 3.49, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(4-ethoxyphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate is sourced from PubChem (CID 4592003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).