[3-[[(3-chloro-2,2-dimethylpropanoyl)-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate

C18H22ClNO5S — CID 42775429

IUPAC[3-[[(3-chloro-2,2-dimethylpropanoyl)-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
SMILESCC(C)(CCl)C(=O)N(Cc1cccc(OS(C)(=O)=O)c1)Cc1ccco1
InChIInChI=1S/C18H22ClNO5S/c1-18(2,13-19)17(21)20(12-16-8-5-9-24-16)11-14-6-4-7-15(10-14)25-26(3,22)23/h4-10H,11-13H2,1-3H3
InChIKeyXJVVUWZMLJBZCE-UHFFFAOYSA-N
MW399.90 g/mol
LogP3.41
Rot. Bonds8

About [3-[[(3-chloro-2,2-dimethylpropanoyl)-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate

[3-[[(3-chloro-2,2-dimethylpropanoyl)-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate (PubChem CID 42775429) has the molecular formula C18H22ClNO5S and a molecular weight of 399.90 g/mol. Its IUPAC name is [3-[[(3-chloro-2,2-dimethylpropanoyl)-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[3-[[(3-chloro-2,2-dimethylpropanoyl)-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
PubChem CID42775429
Molecular FormulaC18H22ClNO5S
Molecular Weight399.90 g/mol
Exact Mass399.09
IUPAC Name[3-[[(3-chloro-2,2-dimethylpropanoyl)-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
SMILESCC(C)(CCl)C(=O)N(Cc1cccc(OS(C)(=O)=O)c1)Cc1ccco1
InChIInChI=1S/C18H22ClNO5S/c1-18(2,13-19)17(21)20(12-16-8-5-9-24-16)11-14-6-4-7-15(10-14)25-26(3,22)23/h4-10H,11-13H2,1-3H3
InChIKeyXJVVUWZMLJBZCE-UHFFFAOYSA-N
XLogP3.41
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.90
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[[2-chloropropanoyl(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
CID 3496529
[3-[[(4-fluorobenzoyl)-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
CID 42775425
[3-[[furan-2-ylmethyl(naphthalene-1-carbonyl)amino]methyl]phenyl] methanesulfonate
CID 42775438
[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
[3-[[1-adamantylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
CID 3593216
[3-[[acetyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4517681
[3-[[cyclopropylmethyl(furan-2-carbonyl)amino]methyl]phenyl] methanesulfonate
CID 71956866
[3-[[furan-2-ylmethyl(tetradecanoyl)amino]methyl]phenyl] ethanesulfonate
CID 42775973
[3-[[furan-2-ylmethyl(propanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5179986
[3-[[furan-2-ylmethyl(2-methylpropanoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 46135191
[4-[[furan-2-ylmethyl-(4-methoxybenzoyl)amino]methyl]phenyl] methanesulfonate
CID 3367007

Frequently Asked Questions

What is the IUPAC name of [3-[[(3-chloro-2,2-dimethylpropanoyl)-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [3-[[(3-chloro-2,2-dimethylpropanoyl)-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate (CID 42775429) is [3-[[(3-chloro-2,2-dimethylpropanoyl)-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [3-[[(3-chloro-2,2-dimethylpropanoyl)-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [3-[[(3-chloro-2,2-dimethylpropanoyl)-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate is CC(C)(CCl)C(=O)N(Cc1cccc(OS(C)(=O)=O)c1)Cc1ccco1.
What is the InChIKey of [3-[[(3-chloro-2,2-dimethylpropanoyl)-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate?
The InChIKey is XJVVUWZMLJBZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO5S/c1-18(2,13-19)17(21)20(12-16-8-5-9-24-16)11-14-6-4-7-15(10-14)25-26(3,22)23/h4-10H,11-13H2,1-3H3.
What are the key properties of [3-[[(3-chloro-2,2-dimethylpropanoyl)-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate?
[3-[[(3-chloro-2,2-dimethylpropanoyl)-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate has a molecular weight of 399.90 g/mol, XLogP of 3.41, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(3-chloro-2,2-dimethylpropanoyl)-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 42775429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).