[5-[[[(2S)-butan-2-yl]-(4-methylbenzoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate

C21H27NO5S — CID 7493449

IUPAC[5-[[[(2S)-butan-2-yl]-(4-methylbenzoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
SMILESCC[C@H](C)N(Cc1ccc(OC)c(OS(C)(=O)=O)c1)C(=O)c1ccc(C)cc1
InChIInChI=1S/C21H27NO5S/c1-6-16(3)22(21(23)18-10-7-15(2)8-11-18)14-17-9-12-19(26-4)20(13-17)27-28(5,24)25/h7-13,16H,6,14H2,1-5H3/t16-/m0/s1
InChIKeyQDJGVILTQYHHAY-INIZCTEOSA-N
MW405.52 g/mol
LogP3.78
Rot. Bonds8

About [5-[[[(2S)-butan-2-yl]-(4-methylbenzoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate

[5-[[[(2S)-butan-2-yl]-(4-methylbenzoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate (PubChem CID 7493449) has the molecular formula C21H27NO5S and a molecular weight of 405.52 g/mol. Its IUPAC name is [5-[[[(2S)-butan-2-yl]-(4-methylbenzoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate.

Molecular Properties

Compound Name[5-[[[(2S)-butan-2-yl]-(4-methylbenzoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
PubChem CID7493449
Molecular FormulaC21H27NO5S
Molecular Weight405.52 g/mol
Exact Mass405.16
IUPAC Name[5-[[[(2S)-butan-2-yl]-(4-methylbenzoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
SMILESCC[C@H](C)N(Cc1ccc(OC)c(OS(C)(=O)=O)c1)C(=O)c1ccc(C)cc1
InChIInChI=1S/C21H27NO5S/c1-6-16(3)22(21(23)18-10-7-15(2)8-11-18)14-17-9-12-19(26-4)20(13-17)27-28(5,24)25/h7-13,16H,6,14H2,1-5H3/t16-/m0/s1
InChIKeyQDJGVILTQYHHAY-INIZCTEOSA-N
XLogP3.78
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[5-[[[(2R)-butan-2-yl]-(4-hexylbenzoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 93110767
[5-[[butan-2-yl-(2-methoxybenzoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 4690697
[5-[[butan-2-yl(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 46123276
[5-[[butan-2-yl-(4-pentylbenzoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate
CID 3361411
[5-[[[(2S)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 7262238
[5-[[[(2S)-butan-2-yl]-(4-hexylbenzoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate
CID 92999704
[5-[[(4-bromobenzoyl)-butan-2-ylamino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 42664941
[5-[[ethylcarbamoyl(propan-2-yl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 3884190
[5-[[butan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 42776170
[5-[[butan-2-yl-(2-methoxybenzoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 5098872
[4-[[[(2R)-butan-2-yl]-(3,5-dimethoxybenzoyl)amino]methyl]phenyl] methanesulfonate
CID 7237088
[5-[[(4-bromobenzoyl)-butan-2-ylamino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4153930

Frequently Asked Questions

What is the IUPAC name of [5-[[[(2S)-butan-2-yl]-(4-methylbenzoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate?
The IUPAC name of [5-[[[(2S)-butan-2-yl]-(4-methylbenzoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate (CID 7493449) is [5-[[[(2S)-butan-2-yl]-(4-methylbenzoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate.
What is the SMILES notation for [5-[[[(2S)-butan-2-yl]-(4-methylbenzoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate?
The canonical SMILES for [5-[[[(2S)-butan-2-yl]-(4-methylbenzoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate is CC[C@H](C)N(Cc1ccc(OC)c(OS(C)(=O)=O)c1)C(=O)c1ccc(C)cc1.
What is the InChIKey of [5-[[[(2S)-butan-2-yl]-(4-methylbenzoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate?
The InChIKey is QDJGVILTQYHHAY-INIZCTEOSA-N. The full InChI is InChI=1S/C21H27NO5S/c1-6-16(3)22(21(23)18-10-7-15(2)8-11-18)14-17-9-12-19(26-4)20(13-17)27-28(5,24)25/h7-13,16H,6,14H2,1-5H3/t16-/m0/s1.
What are the key properties of [5-[[[(2S)-butan-2-yl]-(4-methylbenzoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate?
[5-[[[(2S)-butan-2-yl]-(4-methylbenzoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate has a molecular weight of 405.52 g/mol, XLogP of 3.78, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[[(2S)-butan-2-yl]-(4-methylbenzoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate is sourced from PubChem (CID 7493449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).