propan-2-yl 4-[(2-chloroacetyl)amino]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate

C18H20ClN5O7S — CID 71596362

IUPACpropan-2-yl 4-[(2-chloroacetyl)amino]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate
SMILESCOc1ccnc(NC(=O)NS(=O)(=O)c2cc(NC(=O)CCl)ccc2C(=O)OC(C)C)n1
InChIInChI=1S/C18H20ClN5O7S/c1-10(2)31-16(26)12-5-4-11(21-14(25)9-19)8-13(12)32(28,29)24-18(27)23-17-20-7-6-15(22-17)30-3/h4-8,10H,9H2,1-3H3,(H,21,25)(H2,20,22,23,24,27)
InChIKeyWOLBFDMEIMYIIZ-UHFFFAOYSA-N
MW485.91 g/mol
LogP1.74
Rot. Bonds8

About propan-2-yl 4-[(2-chloroacetyl)amino]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate

propan-2-yl 4-[(2-chloroacetyl)amino]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate (PubChem CID 71596362) has the molecular formula C18H20ClN5O7S and a molecular weight of 485.91 g/mol. Its IUPAC name is propan-2-yl 4-[(2-chloroacetyl)amino]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[(2-chloroacetyl)amino]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate
PubChem CID71596362
Molecular FormulaC18H20ClN5O7S
Molecular Weight485.91 g/mol
Exact Mass485.08
IUPAC Namepropan-2-yl 4-[(2-chloroacetyl)amino]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate
SMILESCOc1ccnc(NC(=O)NS(=O)(=O)c2cc(NC(=O)CCl)ccc2C(=O)OC(C)C)n1
InChIInChI=1S/C18H20ClN5O7S/c1-10(2)31-16(26)12-5-4-11(21-14(25)9-19)8-13(12)32(28,29)24-18(27)23-17-20-7-6-15(22-17)30-3/h4-8,10H,9H2,1-3H3,(H,21,25)(H2,20,22,23,24,27)
InChIKeyWOLBFDMEIMYIIZ-UHFFFAOYSA-N
XLogP1.74
TPSA165.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.91
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(2-chloroacetyl)amino]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate?
The IUPAC name of propan-2-yl 4-[(2-chloroacetyl)amino]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate (CID 71596362) is propan-2-yl 4-[(2-chloroacetyl)amino]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate.
What is the SMILES notation for propan-2-yl 4-[(2-chloroacetyl)amino]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate?
The canonical SMILES for propan-2-yl 4-[(2-chloroacetyl)amino]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate is COc1ccnc(NC(=O)NS(=O)(=O)c2cc(NC(=O)CCl)ccc2C(=O)OC(C)C)n1.
What is the InChIKey of propan-2-yl 4-[(2-chloroacetyl)amino]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate?
The InChIKey is WOLBFDMEIMYIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O7S/c1-10(2)31-16(26)12-5-4-11(21-14(25)9-19)8-13(12)32(28,29)24-18(27)23-17-20-7-6-15(22-17)30-3/h4-8,10H,9H2,1-3H3,(H,21,25)(H2,20,22,23,24,27).
What are the key properties of propan-2-yl 4-[(2-chloroacetyl)amino]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate?
propan-2-yl 4-[(2-chloroacetyl)amino]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate has a molecular weight of 485.91 g/mol, XLogP of 1.74, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(2-chloroacetyl)amino]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate is sourced from PubChem (CID 71596362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).