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

C18H20ClN5O6S — CID 71596058

IUPACpropan-2-yl 4-[(2-chloroacetyl)amino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate
SMILESCc1ccnc(NC(=O)NS(=O)(=O)c2cc(NC(=O)CCl)ccc2C(=O)OC(C)C)n1
InChIInChI=1S/C18H20ClN5O6S/c1-10(2)30-16(26)13-5-4-12(22-15(25)9-19)8-14(13)31(28,29)24-18(27)23-17-20-7-6-11(3)21-17/h4-8,10H,9H2,1-3H3,(H,22,25)(H2,20,21,23,24,27)
InChIKeyWTVXWPBWLQLXPJ-UHFFFAOYSA-N
MW469.91 g/mol
LogP2.04
Rot. Bonds7

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

propan-2-yl 4-[(2-chloroacetyl)amino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate (PubChem CID 71596058) has the molecular formula C18H20ClN5O6S and a molecular weight of 469.91 g/mol. Its IUPAC name is propan-2-yl 4-[(2-chloroacetyl)amino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[(2-chloroacetyl)amino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate
PubChem CID71596058
Molecular FormulaC18H20ClN5O6S
Molecular Weight469.91 g/mol
Exact Mass469.08
IUPAC Namepropan-2-yl 4-[(2-chloroacetyl)amino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate
SMILESCc1ccnc(NC(=O)NS(=O)(=O)c2cc(NC(=O)CCl)ccc2C(=O)OC(C)C)n1
InChIInChI=1S/C18H20ClN5O6S/c1-10(2)30-16(26)13-5-4-12(22-15(25)9-19)8-14(13)31(28,29)24-18(27)23-17-20-7-6-11(3)21-17/h4-8,10H,9H2,1-3H3,(H,22,25)(H2,20,21,23,24,27)
InChIKeyWTVXWPBWLQLXPJ-UHFFFAOYSA-N
XLogP2.04
TPSA156.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.91
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Monosulfuron ester
CID 10545784
Methyl 2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-[(2,2,2-trichloroacetyl)amino]benzoate
CID 71595898
Ethyl 4-[(2-chloroacetyl)amino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 71595899
Ethyl 4-[(2,2-dichloroacetyl)amino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 71595948
Methyl 4-(diethoxyphosphorylamino)-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 71596027
O4-ethyl O1-methyl 2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzene-1,4-dicarboxylate
CID 71596028
Methyl 4-[(2-chloroacetyl)amino]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 71596057
Ethyl 4-[(2-chloroacetyl)amino]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 71596165
methyl 4-[(2E)-2-(1-cyano-2-ethoxy-2-oxo-ethylidene)hydrazino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 71596214
Methyl 4-[(2,2-dichloroacetyl)amino]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 71596314
Isopropyl 4-[(2-chloroacetyl)amino]-2-[(4-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 71596362
Methyl 4-[(2-chloroacetyl)amino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 71596462

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(2-chloroacetyl)amino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate?
The IUPAC name of propan-2-yl 4-[(2-chloroacetyl)amino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate (CID 71596058) is propan-2-yl 4-[(2-chloroacetyl)amino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate.
What is the SMILES notation for propan-2-yl 4-[(2-chloroacetyl)amino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate?
The canonical SMILES for propan-2-yl 4-[(2-chloroacetyl)amino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate is Cc1ccnc(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-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate?
The InChIKey is WTVXWPBWLQLXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O6S/c1-10(2)30-16(26)13-5-4-12(22-15(25)9-19)8-14(13)31(28,29)24-18(27)23-17-20-7-6-11(3)21-17/h4-8,10H,9H2,1-3H3,(H,22,25)(H2,20,21,23,24,27).
What are the key properties of propan-2-yl 4-[(2-chloroacetyl)amino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate?
propan-2-yl 4-[(2-chloroacetyl)amino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate has a molecular weight of 469.91 g/mol, XLogP of 2.04, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(2-chloroacetyl)amino]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate is sourced from PubChem (CID 71596058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).