2-chloro-N-[(6-chloro-3-pyridinyl)methyl]-N-methyl-5-(2-phenoxyethylsulfamoyl)benzamide

C22H21Cl2N3O4S — CID 31411571

IUPAC2-chloro-N-[(6-chloro-3-pyridinyl)methyl]-N-methyl-5-(2-phenoxyethylsulfamoyl)benzamide
SMILESCN(Cc1ccc(Cl)nc1)C(=O)c1cc(S(=O)(=O)NCCOc2ccccc2)ccc1Cl
InChIInChI=1S/C22H21Cl2N3O4S/c1-27(15-16-7-10-21(24)25-14-16)22(28)19-13-18(8-9-20(19)23)32(29,30)26-11-12-31-17-5-3-2-4-6-17/h2-10,13-14,26H,11-12,15H2,1H3
InChIKeyFBADQTVLOOSKBN-UHFFFAOYSA-N
MW494.40 g/mol
LogP4.02
Rot. Bonds9

About 2-chloro-N-[(6-chloro-3-pyridinyl)methyl]-N-methyl-5-(2-phenoxyethylsulfamoyl)benzamide

2-chloro-N-[(6-chloro-3-pyridinyl)methyl]-N-methyl-5-(2-phenoxyethylsulfamoyl)benzamide (PubChem CID 31411571) has the molecular formula C22H21Cl2N3O4S and a molecular weight of 494.40 g/mol. Its IUPAC name is 2-chloro-N-[(6-chloro-3-pyridinyl)methyl]-N-methyl-5-(2-phenoxyethylsulfamoyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[(6-chloro-3-pyridinyl)methyl]-N-methyl-5-(2-phenoxyethylsulfamoyl)benzamide
PubChem CID31411571
Molecular FormulaC22H21Cl2N3O4S
Molecular Weight494.40 g/mol
Exact Mass493.06
IUPAC Name2-chloro-N-[(6-chloro-3-pyridinyl)methyl]-N-methyl-5-(2-phenoxyethylsulfamoyl)benzamide
SMILESCN(Cc1ccc(Cl)nc1)C(=O)c1cc(S(=O)(=O)NCCOc2ccccc2)ccc1Cl
InChIInChI=1S/C22H21Cl2N3O4S/c1-27(15-16-7-10-21(24)25-14-16)22(28)19-13-18(8-9-20(19)23)32(29,30)26-11-12-31-17-5-3-2-4-6-17/h2-10,13-14,26H,11-12,15H2,1H3
InChIKeyFBADQTVLOOSKBN-UHFFFAOYSA-N
XLogP4.02
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.40
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[2-(dimethylamino)-2-oxoethyl]-5-(2-phenoxyethylsulfamoyl)benzamide
CID 24625182
2-chloro-5-(2-phenoxyethylsulfamoyl)-N-prop-2-ynylbenzamide
CID 24633320
2-chloro-N-[2-[di(propan-2-yl)amino]ethyl]-5-(2-phenoxyethylsulfamoyl)benzamide
CID 39466987
2-chloro-5-(2-phenoxyethylsulfamoyl)-N-[(1R)-1-pyridin-2-ylethyl]benzamide
CID 41144884
methyl 2-chloro-5-[2-(4-ethylphenoxy)ethylsulfamoyl]benzoate
CID 100557630
2-chloro-5-(dimethylsulfamoyl)-N-methyl-N-(2-phenoxyethyl)benzamide
CID 8960771
2-chloro-N-[1-(ethylamino)-1-oxopropan-2-yl]-5-(2-phenoxyethylsulfamoyl)benzamide
CID 24595727
ethyl N-[[4-(2-phenoxyethylsulfamoyl)phenyl]methyl]carbamate
CID 17383331
N-benzyl-5-[benzyl(methyl)sulfamoyl]-2-chloro-N-methylbenzamide
CID 24539973
N-[2-(3-chlorophenoxy)ethyl]-5-(2-methoxyethylsulfamoyl)-N,2-dimethylbenzamide
CID 43035433
N-[(3,4-dichlorophenyl)methyl]-3-[(4-ethoxyphenyl)sulfonylamino]-N-methylpropanamide
CID 26622464
N-benzyl-5-(ethylsulfamoyl)-2-methoxy-N-methylbenzamide
CID 19257900

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(6-chloro-3-pyridinyl)methyl]-N-methyl-5-(2-phenoxyethylsulfamoyl)benzamide?
The IUPAC name of 2-chloro-N-[(6-chloro-3-pyridinyl)methyl]-N-methyl-5-(2-phenoxyethylsulfamoyl)benzamide (CID 31411571) is 2-chloro-N-[(6-chloro-3-pyridinyl)methyl]-N-methyl-5-(2-phenoxyethylsulfamoyl)benzamide.
What is the SMILES notation for 2-chloro-N-[(6-chloro-3-pyridinyl)methyl]-N-methyl-5-(2-phenoxyethylsulfamoyl)benzamide?
The canonical SMILES for 2-chloro-N-[(6-chloro-3-pyridinyl)methyl]-N-methyl-5-(2-phenoxyethylsulfamoyl)benzamide is CN(Cc1ccc(Cl)nc1)C(=O)c1cc(S(=O)(=O)NCCOc2ccccc2)ccc1Cl.
What is the InChIKey of 2-chloro-N-[(6-chloro-3-pyridinyl)methyl]-N-methyl-5-(2-phenoxyethylsulfamoyl)benzamide?
The InChIKey is FBADQTVLOOSKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O4S/c1-27(15-16-7-10-21(24)25-14-16)22(28)19-13-18(8-9-20(19)23)32(29,30)26-11-12-31-17-5-3-2-4-6-17/h2-10,13-14,26H,11-12,15H2,1H3.
What are the key properties of 2-chloro-N-[(6-chloro-3-pyridinyl)methyl]-N-methyl-5-(2-phenoxyethylsulfamoyl)benzamide?
2-chloro-N-[(6-chloro-3-pyridinyl)methyl]-N-methyl-5-(2-phenoxyethylsulfamoyl)benzamide has a molecular weight of 494.40 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(6-chloro-3-pyridinyl)methyl]-N-methyl-5-(2-phenoxyethylsulfamoyl)benzamide is sourced from PubChem (CID 31411571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).