[4-[[butyl-[(3-methoxyphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate

C20H26N2O5S — CID 4653596

IUPAC[4-[[butyl-[(3-methoxyphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
SMILESCCCCN(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)Nc1cccc(OC)c1
InChIInChI=1S/C20H26N2O5S/c1-4-5-13-22(20(23)21-17-7-6-8-19(14-17)26-2)15-16-9-11-18(12-10-16)27-28(3,24)25/h6-12,14H,4-5,13,15H2,1-3H3,(H,21,23)
InChIKeyQYWVBHYDBUFTKN-UHFFFAOYSA-N
MW406.50 g/mol
LogP3.87
Rot. Bonds9

About [4-[[butyl-[(3-methoxyphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate

[4-[[butyl-[(3-methoxyphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate (PubChem CID 4653596) has the molecular formula C20H26N2O5S and a molecular weight of 406.50 g/mol. Its IUPAC name is [4-[[butyl-[(3-methoxyphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[[butyl-[(3-methoxyphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
PubChem CID4653596
Molecular FormulaC20H26N2O5S
Molecular Weight406.50 g/mol
Exact Mass406.16
IUPAC Name[4-[[butyl-[(3-methoxyphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
SMILESCCCCN(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)Nc1cccc(OC)c1
InChIInChI=1S/C20H26N2O5S/c1-4-5-13-22(20(23)21-17-7-6-8-19(14-17)26-2)15-16-9-11-18(12-10-16)27-28(3,24)25/h6-12,14H,4-5,13,15H2,1-3H3,(H,21,23)
InChIKeyQYWVBHYDBUFTKN-UHFFFAOYSA-N
XLogP3.87
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 53.87
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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Frequently Asked Questions

What is the IUPAC name of [4-[[butyl-[(3-methoxyphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [4-[[butyl-[(3-methoxyphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate (CID 4653596) is [4-[[butyl-[(3-methoxyphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[[butyl-[(3-methoxyphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[[butyl-[(3-methoxyphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate is CCCCN(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)Nc1cccc(OC)c1.
What is the InChIKey of [4-[[butyl-[(3-methoxyphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate?
The InChIKey is QYWVBHYDBUFTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O5S/c1-4-5-13-22(20(23)21-17-7-6-8-19(14-17)26-2)15-16-9-11-18(12-10-16)27-28(3,24)25/h6-12,14H,4-5,13,15H2,1-3H3,(H,21,23).
What are the key properties of [4-[[butyl-[(3-methoxyphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate?
[4-[[butyl-[(3-methoxyphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate has a molecular weight of 406.50 g/mol, XLogP of 3.87, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[butyl-[(3-methoxyphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 4653596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).