[5-[[acetyl(cyclopropyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate

C19H19Cl2NO5S — CID 71955437

IUPAC[5-[[acetyl(cyclopropyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate
SMILESCOc1ccc(CN(C(C)=O)C2CC2)cc1OS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H19Cl2NO5S/c1-12(23)22(14-4-5-14)11-13-3-8-18(26-2)19(9-13)27-28(24,25)15-6-7-16(20)17(21)10-15/h3,6-10,14H,4-5,11H2,1-2H3
InChIKeyTVHGNPJJRWZODV-UHFFFAOYSA-N
MW444.34 g/mol
LogP4.28
Rot. Bonds7

About [5-[[acetyl(cyclopropyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate

[5-[[acetyl(cyclopropyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate (PubChem CID 71955437) has the molecular formula C19H19Cl2NO5S and a molecular weight of 444.34 g/mol. Its IUPAC name is [5-[[acetyl(cyclopropyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate.

Molecular Properties

Compound Name[5-[[acetyl(cyclopropyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate
PubChem CID71955437
Molecular FormulaC19H19Cl2NO5S
Molecular Weight444.34 g/mol
Exact Mass443.04
IUPAC Name[5-[[acetyl(cyclopropyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate
SMILESCOc1ccc(CN(C(C)=O)C2CC2)cc1OS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H19Cl2NO5S/c1-12(23)22(14-4-5-14)11-13-3-8-18(26-2)19(9-13)27-28(24,25)15-6-7-16(20)17(21)10-15/h3,6-10,14H,4-5,11H2,1-2H3
InChIKeyTVHGNPJJRWZODV-UHFFFAOYSA-N
XLogP4.28
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.34
LogP ≤ 54.28
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-[[acetyl(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate
CID 71955237
[5-[[ethylcarbamoyl(2-methylpropyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate
CID 71956885
[5-[[butan-2-yl-(2-chlorobenzoyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate
CID 71956868
[5-[[[(2S)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate
CID 98421307
[5-[[[(2S)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate
CID 98421321
N-cyclopropyl-N-[(3,4-dichlorophenyl)methyl]-2-methoxyacetamide
CID 61061923
[5-[[cyclopropylmethyl(ethylcarbamoyl)amino]methyl]-2-methoxyphenyl] 4-methoxybenzenesulfonate
CID 71954824
[5-[[cyclobutanecarbonyl-[2-(dimethylamino)ethyl]amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate
CID 83283067
N-cyclopropyl-N-[(3,4-dichlorophenyl)methyl]propanamide
CID 61061495
[3-[[acetyl(cyclopropyl)amino]methyl]phenyl] methanesulfonate
CID 42669661
[2-methoxy-5-[[(2-methoxyacetyl)-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 93301861
[5-[[[(2S)-butan-2-yl]-(2-methylpropanoyl)amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate
CID 93302015

Frequently Asked Questions

What is the IUPAC name of [5-[[acetyl(cyclopropyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate?
The IUPAC name of [5-[[acetyl(cyclopropyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate (CID 71955437) is [5-[[acetyl(cyclopropyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate.
What is the SMILES notation for [5-[[acetyl(cyclopropyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate?
The canonical SMILES for [5-[[acetyl(cyclopropyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate is COc1ccc(CN(C(C)=O)C2CC2)cc1OS(=O)(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [5-[[acetyl(cyclopropyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate?
The InChIKey is TVHGNPJJRWZODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2NO5S/c1-12(23)22(14-4-5-14)11-13-3-8-18(26-2)19(9-13)27-28(24,25)15-6-7-16(20)17(21)10-15/h3,6-10,14H,4-5,11H2,1-2H3.
What are the key properties of [5-[[acetyl(cyclopropyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate?
[5-[[acetyl(cyclopropyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate has a molecular weight of 444.34 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[acetyl(cyclopropyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate is sourced from PubChem (CID 71955437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).