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

C20H19BrN2O5S — CID 5073921

IUPAC[3-[[(3-bromophenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1cccc(CN(Cc2ccco2)C(=O)Nc2cccc(Br)c2)c1
InChIInChI=1S/C20H19BrN2O5S/c1-29(25,26)28-18-8-2-5-15(11-18)13-23(14-19-9-4-10-27-19)20(24)22-17-7-3-6-16(21)12-17/h2-12H,13-14H2,1H3,(H,22,24)
InChIKeyMYVPHOUTWHYOIK-UHFFFAOYSA-N
MW479.35 g/mol
LogP4.61
Rot. Bonds7

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

[3-[[(3-bromophenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate (PubChem CID 5073921) has the molecular formula C20H19BrN2O5S and a molecular weight of 479.35 g/mol. Its IUPAC name is [3-[[(3-bromophenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[3-[[(3-bromophenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
PubChem CID5073921
Molecular FormulaC20H19BrN2O5S
Molecular Weight479.35 g/mol
Exact Mass478.02
IUPAC Name[3-[[(3-bromophenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1cccc(CN(Cc2ccco2)C(=O)Nc2cccc(Br)c2)c1
InChIInChI=1S/C20H19BrN2O5S/c1-29(25,26)28-18-8-2-5-15(11-18)13-23(14-19-9-4-10-27-19)20(24)22-17-7-3-6-16(21)12-17/h2-12H,13-14H2,1H3,(H,22,24)
InChIKeyMYVPHOUTWHYOIK-UHFFFAOYSA-N
XLogP4.61
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.35
LogP ≤ 54.61
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-bromophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]phenyl] methanesulfonate
CID 5130568
[3-[[2-chloropropanoyl(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
CID 3496529
[3-[[furan-2-ylmethyl-[(3-methylphenyl)carbamoyl]amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 42775535
[3-[[1-adamantylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
CID 3593216
[3-[[(3-chloro-2,2-dimethylpropanoyl)-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
CID 42775429
[3-[[(4-fluorobenzoyl)-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
CID 42775425
[5-[[furan-2-ylmethyl(phenylcarbamoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 46123678
[3-[[furan-2-ylmethyl(naphthalene-1-carbonyl)amino]methyl]phenyl] methanesulfonate
CID 42775438
[4-[[furan-2-ylmethyl-[(4-methylsulfanylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 3278573
[4-[[(3-fluorophenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] ethanesulfonate
CID 4599488
[3-[[2-ethylhexanoyl(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
CID 3655764
[4-[[(3,4-dimethylphenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] ethanesulfonate
CID 4643429

Frequently Asked Questions

What is the IUPAC name of [3-[[(3-bromophenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [3-[[(3-bromophenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate (CID 5073921) is [3-[[(3-bromophenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [3-[[(3-bromophenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [3-[[(3-bromophenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate is CS(=O)(=O)Oc1cccc(CN(Cc2ccco2)C(=O)Nc2cccc(Br)c2)c1.
What is the InChIKey of [3-[[(3-bromophenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate?
The InChIKey is MYVPHOUTWHYOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O5S/c1-29(25,26)28-18-8-2-5-15(11-18)13-23(14-19-9-4-10-27-19)20(24)22-17-7-3-6-16(21)12-17/h2-12H,13-14H2,1H3,(H,22,24).
What are the key properties of [3-[[(3-bromophenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate?
[3-[[(3-bromophenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate has a molecular weight of 479.35 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(3-bromophenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 5073921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).