[3-[[cyclopropylmethyl(furan-2-carbonyl)amino]methyl]phenyl] methanesulfonate

C17H19NO5S — CID 71956866

IUPAC[3-[[cyclopropylmethyl(furan-2-carbonyl)amino]methyl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1cccc(CN(CC2CC2)C(=O)c2ccco2)c1
InChIInChI=1S/C17H19NO5S/c1-24(20,21)23-15-5-2-4-14(10-15)12-18(11-13-7-8-13)17(19)16-6-3-9-22-16/h2-6,9-10,13H,7-8,11-12H2,1H3
InChIKeyOVSPRMVSXPFZEW-UHFFFAOYSA-N
MW349.41 g/mol
LogP2.67
Rot. Bonds7

About [3-[[cyclopropylmethyl(furan-2-carbonyl)amino]methyl]phenyl] methanesulfonate

[3-[[cyclopropylmethyl(furan-2-carbonyl)amino]methyl]phenyl] methanesulfonate (PubChem CID 71956866) has the molecular formula C17H19NO5S and a molecular weight of 349.41 g/mol. Its IUPAC name is [3-[[cyclopropylmethyl(furan-2-carbonyl)amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[3-[[cyclopropylmethyl(furan-2-carbonyl)amino]methyl]phenyl] methanesulfonate
PubChem CID71956866
Molecular FormulaC17H19NO5S
Molecular Weight349.41 g/mol
Exact Mass349.10
IUPAC Name[3-[[cyclopropylmethyl(furan-2-carbonyl)amino]methyl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1cccc(CN(CC2CC2)C(=O)c2ccco2)c1
InChIInChI=1S/C17H19NO5S/c1-24(20,21)23-15-5-2-4-14(10-15)12-18(11-13-7-8-13)17(19)16-6-3-9-22-16/h2-6,9-10,13H,7-8,11-12H2,1H3
InChIKeyOVSPRMVSXPFZEW-UHFFFAOYSA-N
XLogP2.67
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[[(2-chlorobenzoyl)-(cyclopropylmethyl)amino]methyl]phenyl] ethanesulfonate
CID 71955421
[3-[[furan-2-ylmethyl(naphthalene-1-carbonyl)amino]methyl]phenyl] methanesulfonate
CID 42775438
[3-[[(4-fluorobenzoyl)-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
CID 42775425
[3-[[acetyl(cyclopropyl)amino]methyl]phenyl] methanesulfonate
CID 42669661
[3-[[cyclobutanecarbonyl(cyclopropylmethyl)amino]methyl]phenyl] ethanesulfonate
CID 71955095
[3-[[2-chloropropanoyl(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
CID 3496529
[3-[[(3-chloro-2,2-dimethylpropanoyl)-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
CID 42775429
[3-[[1-adamantylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
CID 3593216
[3-[[cyclopentanecarbonyl(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 3668371
[3-[[3-cyclopentylpropanoyl(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 5121857
[3-[[2-ethylhexanoyl(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
CID 3655764
[3-[[(3-bromophenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
CID 5073921

Frequently Asked Questions

What is the IUPAC name of [3-[[cyclopropylmethyl(furan-2-carbonyl)amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [3-[[cyclopropylmethyl(furan-2-carbonyl)amino]methyl]phenyl] methanesulfonate (CID 71956866) is [3-[[cyclopropylmethyl(furan-2-carbonyl)amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [3-[[cyclopropylmethyl(furan-2-carbonyl)amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [3-[[cyclopropylmethyl(furan-2-carbonyl)amino]methyl]phenyl] methanesulfonate is CS(=O)(=O)Oc1cccc(CN(CC2CC2)C(=O)c2ccco2)c1.
What is the InChIKey of [3-[[cyclopropylmethyl(furan-2-carbonyl)amino]methyl]phenyl] methanesulfonate?
The InChIKey is OVSPRMVSXPFZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5S/c1-24(20,21)23-15-5-2-4-14(10-15)12-18(11-13-7-8-13)17(19)16-6-3-9-22-16/h2-6,9-10,13H,7-8,11-12H2,1H3.
What are the key properties of [3-[[cyclopropylmethyl(furan-2-carbonyl)amino]methyl]phenyl] methanesulfonate?
[3-[[cyclopropylmethyl(furan-2-carbonyl)amino]methyl]phenyl] methanesulfonate has a molecular weight of 349.41 g/mol, XLogP of 2.67, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[cyclopropylmethyl(furan-2-carbonyl)amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 71956866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).