[3-[[[(2R)-butan-2-yl]-(2-chloroacetyl)amino]methyl]phenyl] methanesulfonate

C14H20ClNO4S — CID 7127056

IUPAC[3-[[[(2R)-butan-2-yl]-(2-chloroacetyl)amino]methyl]phenyl] methanesulfonate
SMILESCC[C@@H](C)N(Cc1cccc(OS(C)(=O)=O)c1)C(=O)CCl
InChIInChI=1S/C14H20ClNO4S/c1-4-11(2)16(14(17)9-15)10-12-6-5-7-13(8-12)20-21(3,18)19/h5-8,11H,4,9-10H2,1-3H3/t11-/m1/s1
InChIKeyHXJLUPNWUDGXCY-LLVKDONJSA-N
MW333.84 g/mol
LogP2.39
Rot. Bonds7

About [3-[[[(2R)-butan-2-yl]-(2-chloroacetyl)amino]methyl]phenyl] methanesulfonate

[3-[[[(2R)-butan-2-yl]-(2-chloroacetyl)amino]methyl]phenyl] methanesulfonate (PubChem CID 7127056) has the molecular formula C14H20ClNO4S and a molecular weight of 333.84 g/mol. Its IUPAC name is [3-[[[(2R)-butan-2-yl]-(2-chloroacetyl)amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[3-[[[(2R)-butan-2-yl]-(2-chloroacetyl)amino]methyl]phenyl] methanesulfonate
PubChem CID7127056
Molecular FormulaC14H20ClNO4S
Molecular Weight333.84 g/mol
Exact Mass333.08
IUPAC Name[3-[[[(2R)-butan-2-yl]-(2-chloroacetyl)amino]methyl]phenyl] methanesulfonate
SMILESCC[C@@H](C)N(Cc1cccc(OS(C)(=O)=O)c1)C(=O)CCl
InChIInChI=1S/C14H20ClNO4S/c1-4-11(2)16(14(17)9-15)10-12-6-5-7-13(8-12)20-21(3,18)19/h5-8,11H,4,9-10H2,1-3H3/t11-/m1/s1
InChIKeyHXJLUPNWUDGXCY-LLVKDONJSA-N
XLogP2.39
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[[butanoyl(butan-2-yl)amino]methyl]phenyl] methanesulfonate
CID 42775495
[3-[[[(2S)-butan-2-yl]-[(2R)-2-chloropropanoyl]amino]methyl]phenyl] methanesulfonate
CID 7127163
[3-[[butan-2-yl(heptanoyl)amino]methyl]phenyl] methanesulfonate
CID 3453329
[3-[[[(2S)-butan-2-yl]-(2-phenylmethoxyacetyl)amino]methyl]phenyl] methanesulfonate
CID 7127157
[3-[[[(2R)-butan-2-yl]-(3-chlorobenzoyl)amino]methyl]phenyl] methanesulfonate
CID 7127160
[3-[[butanoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate
CID 42775474
[3-[[[(2S)-butan-2-yl]-(4-butylbenzoyl)amino]methyl]phenyl] methanesulfonate
CID 7127098
[3-[[butan-2-yl-[(2-ethylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 42775600
[3-[[nonanoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate
CID 4197524
[3-[[butan-2-yl(heptanoyl)amino]methyl]phenyl] ethanesulfonate
CID 3361410
ethyl 4-[[(2R)-butan-2-yl]-[(3-ethylsulfonyloxyphenyl)methyl]amino]-4-oxobutanoate
CID 7249251
[3-[[[(2S)-butan-2-yl]-dodecanoylamino]methyl]phenyl] ethanesulfonate
CID 98397331

Frequently Asked Questions

What is the IUPAC name of [3-[[[(2R)-butan-2-yl]-(2-chloroacetyl)amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [3-[[[(2R)-butan-2-yl]-(2-chloroacetyl)amino]methyl]phenyl] methanesulfonate (CID 7127056) is [3-[[[(2R)-butan-2-yl]-(2-chloroacetyl)amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [3-[[[(2R)-butan-2-yl]-(2-chloroacetyl)amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [3-[[[(2R)-butan-2-yl]-(2-chloroacetyl)amino]methyl]phenyl] methanesulfonate is CC[C@@H](C)N(Cc1cccc(OS(C)(=O)=O)c1)C(=O)CCl.
What is the InChIKey of [3-[[[(2R)-butan-2-yl]-(2-chloroacetyl)amino]methyl]phenyl] methanesulfonate?
The InChIKey is HXJLUPNWUDGXCY-LLVKDONJSA-N. The full InChI is InChI=1S/C14H20ClNO4S/c1-4-11(2)16(14(17)9-15)10-12-6-5-7-13(8-12)20-21(3,18)19/h5-8,11H,4,9-10H2,1-3H3/t11-/m1/s1.
What are the key properties of [3-[[[(2R)-butan-2-yl]-(2-chloroacetyl)amino]methyl]phenyl] methanesulfonate?
[3-[[[(2R)-butan-2-yl]-(2-chloroacetyl)amino]methyl]phenyl] methanesulfonate has a molecular weight of 333.84 g/mol, XLogP of 2.39, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[(2R)-butan-2-yl]-(2-chloroacetyl)amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 7127056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).