2-[1-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylamino]prop-2-enylsulfonyl]ethyl benzoate

C18H19ClN4O6S — CID 174283635

IUPAC2-[1-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylamino]prop-2-enylsulfonyl]ethyl benzoate
SMILESC=CC(NC(=O)Nc1nc(Cl)cc(OC)n1)S(=O)(=O)CCOC(=O)c1ccccc1
InChIInChI=1S/C18H19ClN4O6S/c1-3-15(22-18(25)23-17-20-13(19)11-14(21-17)28-2)30(26,27)10-9-29-16(24)12-7-5-4-6-8-12/h3-8,11,15H,1,9-10H2,2H3,(H2,20,21,22,23,25)
InChIKeyGRIMFVFXRKFMNV-UHFFFAOYSA-N
MW454.89 g/mol
LogP2.04
Rot. Bonds9

About 2-[1-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylamino]prop-2-enylsulfonyl]ethyl benzoate

2-[1-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylamino]prop-2-enylsulfonyl]ethyl benzoate (PubChem CID 174283635) has the molecular formula C18H19ClN4O6S and a molecular weight of 454.89 g/mol. Its IUPAC name is 2-[1-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylamino]prop-2-enylsulfonyl]ethyl benzoate.

Molecular Properties

Compound Name2-[1-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylamino]prop-2-enylsulfonyl]ethyl benzoate
PubChem CID174283635
Molecular FormulaC18H19ClN4O6S
Molecular Weight454.89 g/mol
Exact Mass454.07
IUPAC Name2-[1-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylamino]prop-2-enylsulfonyl]ethyl benzoate
SMILESC=CC(NC(=O)Nc1nc(Cl)cc(OC)n1)S(=O)(=O)CCOC(=O)c1ccccc1
InChIInChI=1S/C18H19ClN4O6S/c1-3-15(22-18(25)23-17-20-13(19)11-14(21-17)28-2)30(26,27)10-9-29-16(24)12-7-5-4-6-8-12/h3-8,11,15H,1,9-10H2,2H3,(H2,20,21,22,23,25)
InChIKeyGRIMFVFXRKFMNV-UHFFFAOYSA-N
XLogP2.04
TPSA136.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.89
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[1-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylamino]prop-2-enylsulfonyl]ethyl 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

sodium (4-chloro-6-methoxypyrimidin-2-yl)carbamoyl-[2-(2-iodoethoxycarbonyl)phenoxy]sulfonylazanide
CID 155526522
N-(4,6-dimethoxypyrimidin-2-yl)benzamide
CID 4270193
2-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 19418320
N-(4-chloro-6-methoxypyrimidin-2-yl)-3-methylbenzamide
CID 114053555
benzyl 2-chloro-6-methoxypyridine-4-carboxylate
CID 172647187
3-amino-N-(4-chloro-6-methoxypyrimidin-2-yl)-2-methoxypropanamide
CID 106114275
N-(4-chloro-6-methoxypyrimidin-2-yl)-N'-(2-ethoxycarbonylphenyl)sulfonylcarbamimidate
CID 162370964
ethyl 2-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-3-(fluoromethyl)benzoate
CID 54536768
propyl 2-[(4-bromo-6-methoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate
CID 155546841
1-(4-chloro-6-methoxypyrimidin-2-yl)-3-[[3-(2-fluoro-1-hydroxyethyl)-2-pyridinyl]sulfonyl]urea
CID 19377403
N-(4-chloro-6-methoxypyrimidin-2-yl)-2-fluorobenzamide
CID 114052810
2-amino-N-(4-chloro-6-methoxypyrimidin-2-yl)-3-methylpentanamide
CID 114052886

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylamino]prop-2-enylsulfonyl]ethyl benzoate?
The IUPAC name of 2-[1-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylamino]prop-2-enylsulfonyl]ethyl benzoate (CID 174283635) is 2-[1-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylamino]prop-2-enylsulfonyl]ethyl benzoate.
What is the SMILES notation for 2-[1-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylamino]prop-2-enylsulfonyl]ethyl benzoate?
The canonical SMILES for 2-[1-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylamino]prop-2-enylsulfonyl]ethyl benzoate is C=CC(NC(=O)Nc1nc(Cl)cc(OC)n1)S(=O)(=O)CCOC(=O)c1ccccc1.
What is the InChIKey of 2-[1-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylamino]prop-2-enylsulfonyl]ethyl benzoate?
The InChIKey is GRIMFVFXRKFMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O6S/c1-3-15(22-18(25)23-17-20-13(19)11-14(21-17)28-2)30(26,27)10-9-29-16(24)12-7-5-4-6-8-12/h3-8,11,15H,1,9-10H2,2H3,(H2,20,21,22,23,25).
What are the key properties of 2-[1-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylamino]prop-2-enylsulfonyl]ethyl benzoate?
2-[1-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylamino]prop-2-enylsulfonyl]ethyl benzoate has a molecular weight of 454.89 g/mol, XLogP of 2.04, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylamino]prop-2-enylsulfonyl]ethyl benzoate is sourced from PubChem (CID 174283635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).