[5-[[(2-chlorobenzoyl)-propan-2-ylamino]methyl]-2-methoxyphenyl] methanesulfonate

C19H22ClNO5S — CID 5010094

IUPAC[5-[[(2-chlorobenzoyl)-propan-2-ylamino]methyl]-2-methoxyphenyl] methanesulfonate
SMILESCOc1ccc(CN(C(=O)c2ccccc2Cl)C(C)C)cc1OS(C)(=O)=O
InChIInChI=1S/C19H22ClNO5S/c1-13(2)21(19(22)15-7-5-6-8-16(15)20)12-14-9-10-17(25-3)18(11-14)26-27(4,23)24/h5-11,13H,12H2,1-4H3
InChIKeyOEGVHRQMYRNCOL-UHFFFAOYSA-N
MW411.91 g/mol
LogP3.74
Rot. Bonds7

About [5-[[(2-chlorobenzoyl)-propan-2-ylamino]methyl]-2-methoxyphenyl] methanesulfonate

[5-[[(2-chlorobenzoyl)-propan-2-ylamino]methyl]-2-methoxyphenyl] methanesulfonate (PubChem CID 5010094) has the molecular formula C19H22ClNO5S and a molecular weight of 411.91 g/mol. Its IUPAC name is [5-[[(2-chlorobenzoyl)-propan-2-ylamino]methyl]-2-methoxyphenyl] methanesulfonate.

Molecular Properties

Compound Name[5-[[(2-chlorobenzoyl)-propan-2-ylamino]methyl]-2-methoxyphenyl] methanesulfonate
PubChem CID5010094
Molecular FormulaC19H22ClNO5S
Molecular Weight411.91 g/mol
Exact Mass411.09
IUPAC Name[5-[[(2-chlorobenzoyl)-propan-2-ylamino]methyl]-2-methoxyphenyl] methanesulfonate
SMILESCOc1ccc(CN(C(=O)c2ccccc2Cl)C(C)C)cc1OS(C)(=O)=O
InChIInChI=1S/C19H22ClNO5S/c1-13(2)21(19(22)15-7-5-6-8-16(15)20)12-14-9-10-17(25-3)18(11-14)26-27(4,23)24/h5-11,13H,12H2,1-4H3
InChIKeyOEGVHRQMYRNCOL-UHFFFAOYSA-N
XLogP3.74
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.91
LogP ≤ 53.74
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-[[(2-chlorobenzoyl)-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 4983938
[5-[[butan-2-yl-(2-methoxybenzoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 4690697
[5-[[butan-2-yl-(2-chlorobenzoyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate
CID 71956868
[5-[[ethylcarbamoyl(propan-2-yl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 3884190
[3-[[(2-methoxybenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate
CID 42775492
[5-[[[2-(4-fluorophenyl)acetyl]-propan-2-ylamino]methyl]-2-methoxyphenyl] methanesulfonate
CID 3531057
[2-methoxy-5-[[propan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 3624258
[2-methoxy-5-[[naphthalen-1-ylcarbamoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate
CID 3634555
[5-[[butan-2-yl(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 46123276
[5-[[benzenesulfonyl(propan-2-yl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 3425260
[5-[[[(2S)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate
CID 98421321
[5-[[(3,5-dimethoxyphenyl)carbamoyl-propan-2-ylamino]methyl]-2-methoxyphenyl] methanesulfonate
CID 3931650

Frequently Asked Questions

What is the IUPAC name of [5-[[(2-chlorobenzoyl)-propan-2-ylamino]methyl]-2-methoxyphenyl] methanesulfonate?
The IUPAC name of [5-[[(2-chlorobenzoyl)-propan-2-ylamino]methyl]-2-methoxyphenyl] methanesulfonate (CID 5010094) is [5-[[(2-chlorobenzoyl)-propan-2-ylamino]methyl]-2-methoxyphenyl] methanesulfonate.
What is the SMILES notation for [5-[[(2-chlorobenzoyl)-propan-2-ylamino]methyl]-2-methoxyphenyl] methanesulfonate?
The canonical SMILES for [5-[[(2-chlorobenzoyl)-propan-2-ylamino]methyl]-2-methoxyphenyl] methanesulfonate is COc1ccc(CN(C(=O)c2ccccc2Cl)C(C)C)cc1OS(C)(=O)=O.
What is the InChIKey of [5-[[(2-chlorobenzoyl)-propan-2-ylamino]methyl]-2-methoxyphenyl] methanesulfonate?
The InChIKey is OEGVHRQMYRNCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO5S/c1-13(2)21(19(22)15-7-5-6-8-16(15)20)12-14-9-10-17(25-3)18(11-14)26-27(4,23)24/h5-11,13H,12H2,1-4H3.
What are the key properties of [5-[[(2-chlorobenzoyl)-propan-2-ylamino]methyl]-2-methoxyphenyl] methanesulfonate?
[5-[[(2-chlorobenzoyl)-propan-2-ylamino]methyl]-2-methoxyphenyl] methanesulfonate has a molecular weight of 411.91 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(2-chlorobenzoyl)-propan-2-ylamino]methyl]-2-methoxyphenyl] methanesulfonate is sourced from PubChem (CID 5010094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).