[3-[[acetyl(cyclopropyl)amino]methyl]phenyl] methanesulfonate

C13H17NO4S — CID 42669661

IUPAC[3-[[acetyl(cyclopropyl)amino]methyl]phenyl] methanesulfonate
SMILESCC(=O)N(Cc1cccc(OS(C)(=O)=O)c1)C1CC1
InChIInChI=1S/C13H17NO4S/c1-10(15)14(12-6-7-12)9-11-4-3-5-13(8-11)18-19(2,16)17/h3-5,8,12H,6-7,9H2,1-2H3
InChIKeyNFKWYXZPUDYFKR-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.54
Rot. Bonds5

About [3-[[acetyl(cyclopropyl)amino]methyl]phenyl] methanesulfonate

[3-[[acetyl(cyclopropyl)amino]methyl]phenyl] methanesulfonate (PubChem CID 42669661) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is [3-[[acetyl(cyclopropyl)amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[3-[[acetyl(cyclopropyl)amino]methyl]phenyl] methanesulfonate
PubChem CID42669661
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name[3-[[acetyl(cyclopropyl)amino]methyl]phenyl] methanesulfonate
SMILESCC(=O)N(Cc1cccc(OS(C)(=O)=O)c1)C1CC1
InChIInChI=1S/C13H17NO4S/c1-10(15)14(12-6-7-12)9-11-4-3-5-13(8-11)18-19(2,16)17/h3-5,8,12H,6-7,9H2,1-2H3
InChIKeyNFKWYXZPUDYFKR-UHFFFAOYSA-N
XLogP1.54
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[[cyclopropyl-(2-methoxyacetyl)amino]methyl]phenyl] ethanesulfonate
CID 42811412
[3-[[cyclopentanecarbonyl(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 3668371
[3-[[cyclopropylmethyl(furan-2-carbonyl)amino]methyl]phenyl] methanesulfonate
CID 71956866
[3-[[butanoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate
CID 42775474
3-(3-methylsulfonyloxyphenyl)propanoic acid
CID 51072050
[3-[[3-cyclopentylpropanoyl(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 5121857
[3-[[ethylcarbamoyl(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 4684039
[3-[[[(2R)-butan-2-yl]-(2-chloroacetyl)amino]methyl]phenyl] methanesulfonate
CID 7127056
[3-[[cyclopropyl(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 42811419
(3-methylsulfonyloxyphenyl)methyl methanesulfonate
CID 59304405
[3-[[butanoyl(butan-2-yl)amino]methyl]phenyl] methanesulfonate
CID 42775495
[3-[[[(2S)-butan-2-yl]-[(2R)-2-chloropropanoyl]amino]methyl]phenyl] methanesulfonate
CID 7127163

Frequently Asked Questions

What is the IUPAC name of [3-[[acetyl(cyclopropyl)amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [3-[[acetyl(cyclopropyl)amino]methyl]phenyl] methanesulfonate (CID 42669661) is [3-[[acetyl(cyclopropyl)amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [3-[[acetyl(cyclopropyl)amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [3-[[acetyl(cyclopropyl)amino]methyl]phenyl] methanesulfonate is CC(=O)N(Cc1cccc(OS(C)(=O)=O)c1)C1CC1.
What is the InChIKey of [3-[[acetyl(cyclopropyl)amino]methyl]phenyl] methanesulfonate?
The InChIKey is NFKWYXZPUDYFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-10(15)14(12-6-7-12)9-11-4-3-5-13(8-11)18-19(2,16)17/h3-5,8,12H,6-7,9H2,1-2H3.
What are the key properties of [3-[[acetyl(cyclopropyl)amino]methyl]phenyl] methanesulfonate?
[3-[[acetyl(cyclopropyl)amino]methyl]phenyl] methanesulfonate has a molecular weight of 283.35 g/mol, XLogP of 1.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[acetyl(cyclopropyl)amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 42669661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).