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

C16H18ClNO5S — CID 3496529

IUPAC[3-[[2-chloropropanoyl(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
SMILESCC(Cl)C(=O)N(Cc1cccc(OS(C)(=O)=O)c1)Cc1ccco1
InChIInChI=1S/C16H18ClNO5S/c1-12(17)16(19)18(11-15-7-4-8-22-15)10-13-5-3-6-14(9-13)23-24(2,20)21/h3-9,12H,10-11H2,1-2H3
InChIKeyDQYSSMBNIOWRSG-UHFFFAOYSA-N
MW371.84 g/mol
LogP2.77
Rot. Bonds7

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

[3-[[2-chloropropanoyl(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate (PubChem CID 3496529) has the molecular formula C16H18ClNO5S and a molecular weight of 371.84 g/mol. Its IUPAC name is [3-[[2-chloropropanoyl(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[3-[[2-chloropropanoyl(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
PubChem CID3496529
Molecular FormulaC16H18ClNO5S
Molecular Weight371.84 g/mol
Exact Mass371.06
IUPAC Name[3-[[2-chloropropanoyl(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
SMILESCC(Cl)C(=O)N(Cc1cccc(OS(C)(=O)=O)c1)Cc1ccco1
InChIInChI=1S/C16H18ClNO5S/c1-12(17)16(19)18(11-15-7-4-8-22-15)10-13-5-3-6-14(9-13)23-24(2,20)21/h3-9,12H,10-11H2,1-2H3
InChIKeyDQYSSMBNIOWRSG-UHFFFAOYSA-N
XLogP2.77
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.84
LogP ≤ 52.77
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

[5-[[[(2R)-2-chloropropanoyl]-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 7260573
[3-[[(3-chloro-2,2-dimethylpropanoyl)-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
CID 42775429
[3-[[2-ethylhexanoyl(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
CID 3655764
[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-[[furan-2-ylmethyl(2-methylpropanoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 46135191
[3-[[(3-bromophenyl)carbamoyl-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate
CID 5073921
[3-[[[(2S)-butan-2-yl]-[(2R)-2-chloropropanoyl]amino]methyl]phenyl] methanesulfonate
CID 7127163
[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

Frequently Asked Questions

What is the IUPAC name of [3-[[2-chloropropanoyl(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [3-[[2-chloropropanoyl(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate (CID 3496529) is [3-[[2-chloropropanoyl(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [3-[[2-chloropropanoyl(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [3-[[2-chloropropanoyl(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate is CC(Cl)C(=O)N(Cc1cccc(OS(C)(=O)=O)c1)Cc1ccco1.
What is the InChIKey of [3-[[2-chloropropanoyl(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate?
The InChIKey is DQYSSMBNIOWRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO5S/c1-12(17)16(19)18(11-15-7-4-8-22-15)10-13-5-3-6-14(9-13)23-24(2,20)21/h3-9,12H,10-11H2,1-2H3.
What are the key properties of [3-[[2-chloropropanoyl(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate?
[3-[[2-chloropropanoyl(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate has a molecular weight of 371.84 g/mol, XLogP of 2.77, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-chloropropanoyl(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 3496529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).