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

C19H22ClNO4S — CID 7127160

IUPAC[3-[[[(2R)-butan-2-yl]-(3-chlorobenzoyl)amino]methyl]phenyl] methanesulfonate
SMILESCC[C@@H](C)N(Cc1cccc(OS(C)(=O)=O)c1)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C19H22ClNO4S/c1-4-14(2)21(19(22)16-8-6-9-17(20)12-16)13-15-7-5-10-18(11-15)25-26(3,23)24/h5-12,14H,4,13H2,1-3H3/t14-/m1/s1
InChIKeyYJOPULZRUYMXPS-CQSZACIVSA-N
MW395.91 g/mol
LogP4.12
Rot. Bonds7

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

[3-[[[(2R)-butan-2-yl]-(3-chlorobenzoyl)amino]methyl]phenyl] methanesulfonate (PubChem CID 7127160) has the molecular formula C19H22ClNO4S and a molecular weight of 395.91 g/mol. Its IUPAC name is [3-[[[(2R)-butan-2-yl]-(3-chlorobenzoyl)amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[3-[[[(2R)-butan-2-yl]-(3-chlorobenzoyl)amino]methyl]phenyl] methanesulfonate
PubChem CID7127160
Molecular FormulaC19H22ClNO4S
Molecular Weight395.91 g/mol
Exact Mass395.10
IUPAC Name[3-[[[(2R)-butan-2-yl]-(3-chlorobenzoyl)amino]methyl]phenyl] methanesulfonate
SMILESCC[C@@H](C)N(Cc1cccc(OS(C)(=O)=O)c1)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C19H22ClNO4S/c1-4-14(2)21(19(22)16-8-6-9-17(20)12-16)13-15-7-5-10-18(11-15)25-26(3,23)24/h5-12,14H,4,13H2,1-3H3/t14-/m1/s1
InChIKeyYJOPULZRUYMXPS-CQSZACIVSA-N
XLogP4.12
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.91
LogP ≤ 54.12
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-[[[(2R)-butan-2-yl]-(2-chloroacetyl)amino]methyl]phenyl] methanesulfonate
CID 7127056
[3-[[[(2S)-butan-2-yl]-(4-butylbenzoyl)amino]methyl]phenyl] methanesulfonate
CID 7127098
[3-[[[(2S)-butan-2-yl]-[(2R)-2-chloropropanoyl]amino]methyl]phenyl] methanesulfonate
CID 7127163
[3-[[butanoyl(butan-2-yl)amino]methyl]phenyl] methanesulfonate
CID 42775495
[3-[[[(2S)-butan-2-yl]-(3-fluorobenzoyl)amino]methyl]phenyl] ethanesulfonate
CID 7249945
[3-[[[(2R)-butan-2-yl]-(3-fluorobenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 92519070
[3-[[[(2S)-butan-2-yl]-(4-methoxybenzoyl)amino]methyl]phenyl] ethanesulfonate
CID 7356679
[3-[[butan-2-yl(heptanoyl)amino]methyl]phenyl] methanesulfonate
CID 3453329
[4-[[butan-2-yl-(2,4-dichlorobenzoyl)amino]methyl]phenyl] methanesulfonate
CID 5003339
[3-[[[(2S)-butan-2-yl]-(4-tert-butylbenzoyl)amino]methyl]phenyl] ethanesulfonate
CID 7494977
[3-[[[(2S)-butan-2-yl]-(2-phenylmethoxyacetyl)amino]methyl]phenyl] methanesulfonate
CID 7127157
[2-[[butan-2-yl-(3-fluorobenzoyl)amino]methyl]-4-chlorophenyl] methanesulfonate
CID 42812112

Frequently Asked Questions

What is the IUPAC name of [3-[[[(2R)-butan-2-yl]-(3-chlorobenzoyl)amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [3-[[[(2R)-butan-2-yl]-(3-chlorobenzoyl)amino]methyl]phenyl] methanesulfonate (CID 7127160) is [3-[[[(2R)-butan-2-yl]-(3-chlorobenzoyl)amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [3-[[[(2R)-butan-2-yl]-(3-chlorobenzoyl)amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [3-[[[(2R)-butan-2-yl]-(3-chlorobenzoyl)amino]methyl]phenyl] methanesulfonate is CC[C@@H](C)N(Cc1cccc(OS(C)(=O)=O)c1)C(=O)c1cccc(Cl)c1.
What is the InChIKey of [3-[[[(2R)-butan-2-yl]-(3-chlorobenzoyl)amino]methyl]phenyl] methanesulfonate?
The InChIKey is YJOPULZRUYMXPS-CQSZACIVSA-N. The full InChI is InChI=1S/C19H22ClNO4S/c1-4-14(2)21(19(22)16-8-6-9-17(20)12-16)13-15-7-5-10-18(11-15)25-26(3,23)24/h5-12,14H,4,13H2,1-3H3/t14-/m1/s1.
What are the key properties of [3-[[[(2R)-butan-2-yl]-(3-chlorobenzoyl)amino]methyl]phenyl] methanesulfonate?
[3-[[[(2R)-butan-2-yl]-(3-chlorobenzoyl)amino]methyl]phenyl] methanesulfonate has a molecular weight of 395.91 g/mol, XLogP of 4.12, 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]-(3-chlorobenzoyl)amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 7127160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).