[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate

C19H21ClN4O6S — CID 55485533

IUPAC[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
SMILESCC(OC(=O)c1ccc(Cl)c(S(=O)(=O)NCC2CCCO2)c1)C(=O)Nc1ncccn1
InChIInChI=1S/C19H21ClN4O6S/c1-12(17(25)24-19-21-7-3-8-22-19)30-18(26)13-5-6-15(20)16(10-13)31(27,28)23-11-14-4-2-9-29-14/h3,5-8,10,12,14,23H,2,4,9,11H2,1H3,(H,21,22,24,25)
InChIKeySBMCCCDKNSCSKD-UHFFFAOYSA-N
MW468.92 g/mol
LogP1.77
Rot. Bonds8

About [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate

[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate (PubChem CID 55485533) has the molecular formula C19H21ClN4O6S and a molecular weight of 468.92 g/mol. Its IUPAC name is [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
PubChem CID55485533
Molecular FormulaC19H21ClN4O6S
Molecular Weight468.92 g/mol
Exact Mass468.09
IUPAC Name[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
SMILESCC(OC(=O)c1ccc(Cl)c(S(=O)(=O)NCC2CCCO2)c1)C(=O)Nc1ncccn1
InChIInChI=1S/C19H21ClN4O6S/c1-12(17(25)24-19-21-7-3-8-22-19)30-18(26)13-5-6-15(20)16(10-13)31(27,28)23-11-14-4-2-9-29-14/h3,5-8,10,12,14,23H,2,4,9,11H2,1H3,(H,21,22,24,25)
InChIKeySBMCCCDKNSCSKD-UHFFFAOYSA-N
XLogP1.77
TPSA136.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.92
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 55366048
[1-(azepan-1-yl)-1-oxopropan-2-yl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 55422049
propan-2-yl 2-[[4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoyl]amino]acetate
CID 56547063
4-chloro-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 2095487
4-chloro-3-(oxolan-2-ylmethylsulfamoyl)-N-(1-phenylethyl)benzamide
CID 55346360
4-chloro-N-(3-methylbutyl)-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 46514472
methyl 3-chloro-4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 94812444
methyl 3-chloro-4-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 94812443
4-chloro-3-(oxolan-2-ylmethylsulfamoyl)-N-(1,3-thiazol-2-yl)benzamide
CID 18291900
[(3S)-2-oxooxolan-3-yl] 4-chloro-3-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 8645553
2-chloro-5-[(3-methylbutanoylamino)carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 46514467
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 46607854

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate?
The IUPAC name of [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate (CID 55485533) is [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate.
What is the SMILES notation for [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate?
The canonical SMILES for [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate is CC(OC(=O)c1ccc(Cl)c(S(=O)(=O)NCC2CCCO2)c1)C(=O)Nc1ncccn1.
What is the InChIKey of [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate?
The InChIKey is SBMCCCDKNSCSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O6S/c1-12(17(25)24-19-21-7-3-8-22-19)30-18(26)13-5-6-15(20)16(10-13)31(27,28)23-11-14-4-2-9-29-14/h3,5-8,10,12,14,23H,2,4,9,11H2,1H3,(H,21,22,24,25).
What are the key properties of [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate?
[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate has a molecular weight of 468.92 g/mol, XLogP of 1.77, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate is sourced from PubChem (CID 55485533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).