[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate

C17H18ClN3O5S — CID 5109610

IUPAC[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate
SMILESCC(OC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)C(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C17H18ClN3O5S/c1-11(16(22)20-15-9-6-13(18)10-19-15)26-17(23)12-4-7-14(8-5-12)27(24,25)21(2)3/h4-11H,1-3H3,(H,19,20,22)
InChIKeyGDOIWXMRSUFGMR-UHFFFAOYSA-N
MW411.87 g/mol
LogP2.17
Rot. Bonds6

About [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate

[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate (PubChem CID 5109610) has the molecular formula C17H18ClN3O5S and a molecular weight of 411.87 g/mol. Its IUPAC name is [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate
PubChem CID5109610
Molecular FormulaC17H18ClN3O5S
Molecular Weight411.87 g/mol
Exact Mass411.07
IUPAC Name[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate
SMILESCC(OC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)C(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C17H18ClN3O5S/c1-11(16(22)20-15-9-6-13(18)10-19-15)26-17(23)12-4-7-14(8-5-12)27(24,25)21(2)3/h4-11H,1-3H3,(H,19,20,22)
InChIKeyGDOIWXMRSUFGMR-UHFFFAOYSA-N
XLogP2.17
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.87
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate?
The IUPAC name of [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate (CID 5109610) is [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate is CC(OC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)C(=O)Nc1ccc(Cl)cn1.
What is the InChIKey of [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate?
The InChIKey is GDOIWXMRSUFGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O5S/c1-11(16(22)20-15-9-6-13(18)10-19-15)26-17(23)12-4-7-14(8-5-12)27(24,25)21(2)3/h4-11H,1-3H3,(H,19,20,22).
What are the key properties of [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate?
[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate has a molecular weight of 411.87 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 5109610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).