[5-[[cyclopropylmethyl(2-methylpropanoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate

C17H25NO5S — CID 71959743

IUPAC[5-[[cyclopropylmethyl(2-methylpropanoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
SMILESCOc1ccc(CN(CC2CC2)C(=O)C(C)C)cc1OS(C)(=O)=O
InChIInChI=1S/C17H25NO5S/c1-12(2)17(19)18(10-13-5-6-13)11-14-7-8-15(22-3)16(9-14)23-24(4,20)21/h7-9,12-13H,5-6,10-11H2,1-4H3
InChIKeySIICSTJVUFWNDU-UHFFFAOYSA-N
MW355.46 g/mol
LogP2.43
Rot. Bonds8

About [5-[[cyclopropylmethyl(2-methylpropanoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate

[5-[[cyclopropylmethyl(2-methylpropanoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate (PubChem CID 71959743) has the molecular formula C17H25NO5S and a molecular weight of 355.46 g/mol. Its IUPAC name is [5-[[cyclopropylmethyl(2-methylpropanoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate.

Molecular Properties

Compound Name[5-[[cyclopropylmethyl(2-methylpropanoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
PubChem CID71959743
Molecular FormulaC17H25NO5S
Molecular Weight355.46 g/mol
Exact Mass355.15
IUPAC Name[5-[[cyclopropylmethyl(2-methylpropanoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
SMILESCOc1ccc(CN(CC2CC2)C(=O)C(C)C)cc1OS(C)(=O)=O
InChIInChI=1S/C17H25NO5S/c1-12(2)17(19)18(10-13-5-6-13)11-14-7-8-15(22-3)16(9-14)23-24(4,20)21/h7-9,12-13H,5-6,10-11H2,1-4H3
InChIKeySIICSTJVUFWNDU-UHFFFAOYSA-N
XLogP2.43
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.43
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-[[cyclopropylmethyl(ethylcarbamoyl)amino]methyl]-2-methoxyphenyl] 4-methoxybenzenesulfonate
CID 71954824
[5-[[cyclopropylmethyl-(3-fluorobenzoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate
CID 71954855
[5-[[(3,5-dimethoxybenzoyl)-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 4034632
[5-[[[(2S)-butan-2-yl]-(4-methylbenzoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 7493449
[5-[[[2-(4-fluorophenyl)acetyl]-propan-2-ylamino]methyl]-2-methoxyphenyl] methanesulfonate
CID 3531057
[5-[[[(2R)-2-chloropropanoyl]-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 7260573
[2-methoxy-5-[[2-methoxyethyl(2-methylpropanoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 46135356
[5-[[ethylcarbamoyl(propan-2-yl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 3884190
[5-[[butan-2-yl-(2-methoxybenzoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 4690697
N-[(3,4-dimethoxyphenyl)methyl]-N,2-dimethylpropanamide
CID 60628303
5-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 77065908

Frequently Asked Questions

What is the IUPAC name of [5-[[cyclopropylmethyl(2-methylpropanoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate?
The IUPAC name of [5-[[cyclopropylmethyl(2-methylpropanoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate (CID 71959743) is [5-[[cyclopropylmethyl(2-methylpropanoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate.
What is the SMILES notation for [5-[[cyclopropylmethyl(2-methylpropanoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate?
The canonical SMILES for [5-[[cyclopropylmethyl(2-methylpropanoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate is COc1ccc(CN(CC2CC2)C(=O)C(C)C)cc1OS(C)(=O)=O.
What is the InChIKey of [5-[[cyclopropylmethyl(2-methylpropanoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate?
The InChIKey is SIICSTJVUFWNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5S/c1-12(2)17(19)18(10-13-5-6-13)11-14-7-8-15(22-3)16(9-14)23-24(4,20)21/h7-9,12-13H,5-6,10-11H2,1-4H3.
What are the key properties of [5-[[cyclopropylmethyl(2-methylpropanoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate?
[5-[[cyclopropylmethyl(2-methylpropanoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate has a molecular weight of 355.46 g/mol, XLogP of 2.43, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[cyclopropylmethyl(2-methylpropanoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate is sourced from PubChem (CID 71959743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).