methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoate

C17H21N5O9S2 — CID 11409499

IUPACmethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoate
SMILESCOC(=O)c1ccc(CNS(C)(=O)=O)cc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
InChIInChI=1S/C17H21N5O9S2/c1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3/h5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24)
InChIKeyNIFKBBMCXCMCAO-UHFFFAOYSA-N
MW503.52 g/mol
LogP-0.16
Rot. Bonds9

About methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoate

methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoate (PubChem CID 11409499) has the molecular formula C17H21N5O9S2 and a molecular weight of 503.52 g/mol. Its IUPAC name is methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoate
PubChem CID11409499
Molecular FormulaC17H21N5O9S2
Molecular Weight503.52 g/mol
Exact Mass503.08
IUPAC Namemethyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoate
SMILESCOC(=O)c1ccc(CNS(C)(=O)=O)cc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
InChIInChI=1S/C17H21N5O9S2/c1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3/h5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24)
InChIKeyNIFKBBMCXCMCAO-UHFFFAOYSA-N
XLogP-0.16
TPSA191.98 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.52
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoate with MolForge

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Related Compounds

Chlorimuron-ethyl
CID 56160
Primisulfuron-methyl
CID 101525
Bensulfuron-methyl
CID 54960
Primisulfuron
CID 91774
Mesosulfuron
CID 11520759
Bensulfuron
CID 107828
Methyl 2-[(4-iodo-6-methoxy-pyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 13824466
Ethyl 2-[(4-iodo-6-methoxy-pyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 13824473
methyl 2-(N-(4-chloro-6-methoxypyrimidin-2-ylcarbamoyl)sulfamoyl)benzoate
CID 182917
2-Iodoethyl 2-[(4-iodo-6-methoxy-pyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 71545514
Ethyl 2-[(4-bromo-6-methoxy-pyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 71545516
2-Bromoethyl 2-[(4-iodo-6-methoxy-pyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 71545517

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoate?
The IUPAC name of methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoate (CID 11409499) is methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoate.
What is the SMILES notation for methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoate?
The canonical SMILES for methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoate is COC(=O)c1ccc(CNS(C)(=O)=O)cc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1.
What is the InChIKey of methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoate?
The InChIKey is NIFKBBMCXCMCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O9S2/c1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3/h5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24).
What are the key properties of methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoate?
methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoate has a molecular weight of 503.52 g/mol, XLogP of -0.16, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoate is sourced from PubChem (CID 11409499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).