[5-[[(2-chlorobenzoyl)-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] methanesulfonate

C20H24ClNO5S — CID 4983938

IUPAC[5-[[(2-chlorobenzoyl)-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
SMILESCOc1ccc(CN(CC(C)C)C(=O)c2ccccc2Cl)cc1OS(C)(=O)=O
InChIInChI=1S/C20H24ClNO5S/c1-14(2)12-22(20(23)16-7-5-6-8-17(16)21)13-15-9-10-18(26-3)19(11-15)27-28(4,24)25/h5-11,14H,12-13H2,1-4H3
InChIKeyJASJZGLJCGCFLD-UHFFFAOYSA-N
MW425.93 g/mol
LogP3.99
Rot. Bonds8

About [5-[[(2-chlorobenzoyl)-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] methanesulfonate

[5-[[(2-chlorobenzoyl)-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] methanesulfonate (PubChem CID 4983938) has the molecular formula C20H24ClNO5S and a molecular weight of 425.93 g/mol. Its IUPAC name is [5-[[(2-chlorobenzoyl)-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] methanesulfonate.

Molecular Properties

Compound Name[5-[[(2-chlorobenzoyl)-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
PubChem CID4983938
Molecular FormulaC20H24ClNO5S
Molecular Weight425.93 g/mol
Exact Mass425.11
IUPAC Name[5-[[(2-chlorobenzoyl)-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
SMILESCOc1ccc(CN(CC(C)C)C(=O)c2ccccc2Cl)cc1OS(C)(=O)=O
InChIInChI=1S/C20H24ClNO5S/c1-14(2)12-22(20(23)16-7-5-6-8-17(16)21)13-15-9-10-18(26-3)19(11-15)27-28(4,24)25/h5-11,14H,12-13H2,1-4H3
InChIKeyJASJZGLJCGCFLD-UHFFFAOYSA-N
XLogP3.99
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.93
LogP ≤ 53.99
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)-propan-2-ylamino]methyl]-2-methoxyphenyl] methanesulfonate
CID 5010094
[5-[[(2-chlorobenzoyl)-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
CID 71955211
[4-chloro-2-[[(2-chlorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 71955350
[5-[[(3,5-dimethoxybenzoyl)-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 4034632
[3-[[(2-methoxybenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 3430824
[2-methoxy-5-[[2-methylpropyl-(2-phenylmethoxyacetyl)amino]methyl]phenyl] methanesulfonate
CID 5005597
[5-[[butan-2-yl-(2-methoxybenzoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 4690697
[2-methoxy-5-[[(3-methoxybenzoyl)-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
CID 5101950
[2-methoxy-5-[[2-methylpropyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] methanesulfonate
CID 7288550
N-benzyl-2-chloro-N-[(4-methoxy-3-phenylmethoxyphenyl)methyl]benzamide
CID 42701860
[2-methoxy-5-[[2-methoxyethyl(naphthalene-1-carbonyl)amino]methyl]phenyl] methanesulfonate
CID 3310846
[5-[[ethylcarbamoyl(2-methylpropyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate
CID 71956885

Frequently Asked Questions

What is the IUPAC name of [5-[[(2-chlorobenzoyl)-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] methanesulfonate?
The IUPAC name of [5-[[(2-chlorobenzoyl)-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] methanesulfonate (CID 4983938) is [5-[[(2-chlorobenzoyl)-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] methanesulfonate.
What is the SMILES notation for [5-[[(2-chlorobenzoyl)-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] methanesulfonate?
The canonical SMILES for [5-[[(2-chlorobenzoyl)-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] methanesulfonate is COc1ccc(CN(CC(C)C)C(=O)c2ccccc2Cl)cc1OS(C)(=O)=O.
What is the InChIKey of [5-[[(2-chlorobenzoyl)-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] methanesulfonate?
The InChIKey is JASJZGLJCGCFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClNO5S/c1-14(2)12-22(20(23)16-7-5-6-8-17(16)21)13-15-9-10-18(26-3)19(11-15)27-28(4,24)25/h5-11,14H,12-13H2,1-4H3.
What are the key properties of [5-[[(2-chlorobenzoyl)-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] methanesulfonate?
[5-[[(2-chlorobenzoyl)-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] methanesulfonate has a molecular weight of 425.93 g/mol, XLogP of 3.99, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(2-chlorobenzoyl)-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] methanesulfonate is sourced from PubChem (CID 4983938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).