[2-methoxy-5-[[2-methylpropyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl] methanesulfonate

C22H31NO6S2 — CID 42776979

IUPAC[2-methoxy-5-[[2-methylpropyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl] methanesulfonate
SMILESCOc1ccc(CN(CC(C)C)S(=O)(=O)c2c(C)cc(C)cc2C)cc1OS(C)(=O)=O
InChIInChI=1S/C22H31NO6S2/c1-15(2)13-23(31(26,27)22-17(4)10-16(3)11-18(22)5)14-19-8-9-20(28-6)21(12-19)29-30(7,24)25/h8-12,15H,13-14H2,1-7H3
InChIKeyVIJPIIPBGPKHGC-UHFFFAOYSA-N
MW469.63 g/mol
LogP3.81
Rot. Bonds9

About [2-methoxy-5-[[2-methylpropyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl] methanesulfonate

[2-methoxy-5-[[2-methylpropyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl] methanesulfonate (PubChem CID 42776979) has the molecular formula C22H31NO6S2 and a molecular weight of 469.63 g/mol. Its IUPAC name is [2-methoxy-5-[[2-methylpropyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[2-methoxy-5-[[2-methylpropyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl] methanesulfonate
PubChem CID42776979
Molecular FormulaC22H31NO6S2
Molecular Weight469.63 g/mol
Exact Mass469.16
IUPAC Name[2-methoxy-5-[[2-methylpropyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl] methanesulfonate
SMILESCOc1ccc(CN(CC(C)C)S(=O)(=O)c2c(C)cc(C)cc2C)cc1OS(C)(=O)=O
InChIInChI=1S/C22H31NO6S2/c1-15(2)13-23(31(26,27)22-17(4)10-16(3)11-18(22)5)14-19-8-9-20(28-6)21(12-19)29-30(7,24)25/h8-12,15H,13-14H2,1-7H3
InChIKeyVIJPIIPBGPKHGC-UHFFFAOYSA-N
XLogP3.81
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[5-[[(4-chloro-3-nitrophenyl)sulfonyl-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 42776978
[5-[[benzenesulfonyl(propan-2-yl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 3425260
[5-[[(3,5-dimethoxybenzoyl)-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 4034632
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-4-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 42704317
[2-methoxy-5-[[2-methylpropyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] methanesulfonate
CID 7288550
[5-[[(2-chlorobenzoyl)-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 4983938
[5-[[[(2S)-butan-2-yl]-(4-methylbenzoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 7493449
[2-methoxy-5-[[2-methylpropyl-(2-phenylmethoxyacetyl)amino]methyl]phenyl] methanesulfonate
CID 5005597
[4-[[[(2S)-butan-2-yl]-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl] methanesulfonate
CID 92913416
[2-methoxy-5-[[2-methoxyethyl-(4-methoxyphenyl)sulfonylamino]methyl]phenyl] methanesulfonate
CID 3425257
2-methoxy-5-methyl-N,N-bis(2-methylpropyl)benzenesulfonamide
CID 166187507
[5-[[ethylcarbamoyl(propan-2-yl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 3884190

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[[2-methylpropyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl] methanesulfonate?
The IUPAC name of [2-methoxy-5-[[2-methylpropyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl] methanesulfonate (CID 42776979) is [2-methoxy-5-[[2-methylpropyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [2-methoxy-5-[[2-methylpropyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [2-methoxy-5-[[2-methylpropyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl] methanesulfonate is COc1ccc(CN(CC(C)C)S(=O)(=O)c2c(C)cc(C)cc2C)cc1OS(C)(=O)=O.
What is the InChIKey of [2-methoxy-5-[[2-methylpropyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl] methanesulfonate?
The InChIKey is VIJPIIPBGPKHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO6S2/c1-15(2)13-23(31(26,27)22-17(4)10-16(3)11-18(22)5)14-19-8-9-20(28-6)21(12-19)29-30(7,24)25/h8-12,15H,13-14H2,1-7H3.
What are the key properties of [2-methoxy-5-[[2-methylpropyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl] methanesulfonate?
[2-methoxy-5-[[2-methylpropyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl] methanesulfonate has a molecular weight of 469.63 g/mol, XLogP of 3.81, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[[2-methylpropyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 42776979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).