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

C18H21BrN2O5S — CID 5130568

IUPAC[3-[[(3-bromophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] methanesulfonate
SMILESCOCCN(Cc1cccc(OS(C)(=O)=O)c1)C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C18H21BrN2O5S/c1-25-10-9-21(18(22)20-16-7-4-6-15(19)12-16)13-14-5-3-8-17(11-14)26-27(2,23)24/h3-8,11-12H,9-10,13H2,1-2H3,(H,20,22)
InChIKeyIKBSTJZVOJBSAN-UHFFFAOYSA-N
MW457.35 g/mol
LogP3.47
Rot. Bonds8

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

[3-[[(3-bromophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] methanesulfonate (PubChem CID 5130568) has the molecular formula C18H21BrN2O5S and a molecular weight of 457.35 g/mol. Its IUPAC name is [3-[[(3-bromophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[3-[[(3-bromophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] methanesulfonate
PubChem CID5130568
Molecular FormulaC18H21BrN2O5S
Molecular Weight457.35 g/mol
Exact Mass456.04
IUPAC Name[3-[[(3-bromophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] methanesulfonate
SMILESCOCCN(Cc1cccc(OS(C)(=O)=O)c1)C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C18H21BrN2O5S/c1-25-10-9-21(18(22)20-16-7-4-6-15(19)12-16)13-14-5-3-8-17(11-14)26-27(2,23)24/h3-8,11-12H,9-10,13H2,1-2H3,(H,20,22)
InChIKeyIKBSTJZVOJBSAN-UHFFFAOYSA-N
XLogP3.47
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.35
LogP ≤ 53.47
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-[[(3,5-dimethoxyphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] methanesulfonate
CID 3611617
[3-[[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate
CID 4589374
[3-[[(3-bromophenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
CID 5073921
[3-[[2-methoxyethyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 4088813
[3-[[2-methoxyethyl(naphthalen-1-ylcarbamoyl)amino]methyl]phenyl] methanesulfonate
CID 42775572
[3-[[(4-ethoxyphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate
CID 4592003
[3-[[2-methoxyethyl-[(3-methylphenyl)carbamoyl]amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 5110209
[3-[[(3-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3535924
[4-[[butyl-[(3-methoxyphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 4653596
1,1-bis(2-methoxyethyl)-3-(3-methoxyphenyl)urea
CID 108869156
[3-[[2-methoxyethyl(3,5,5-trimethylhexanoyl)amino]methyl]phenyl] methanesulfonate
CID 42775459
[3-[[(4-ethylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 4181322

Frequently Asked Questions

What is the IUPAC name of [3-[[(3-bromophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [3-[[(3-bromophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] methanesulfonate (CID 5130568) is [3-[[(3-bromophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [3-[[(3-bromophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [3-[[(3-bromophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] methanesulfonate is COCCN(Cc1cccc(OS(C)(=O)=O)c1)C(=O)Nc1cccc(Br)c1.
What is the InChIKey of [3-[[(3-bromophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] methanesulfonate?
The InChIKey is IKBSTJZVOJBSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O5S/c1-25-10-9-21(18(22)20-16-7-4-6-15(19)12-16)13-14-5-3-8-17(11-14)26-27(2,23)24/h3-8,11-12H,9-10,13H2,1-2H3,(H,20,22).
What are the key properties of [3-[[(3-bromophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] methanesulfonate?
[3-[[(3-bromophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] methanesulfonate has a molecular weight of 457.35 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(3-bromophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 5130568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).