2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoic acid;6-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]-6-ethylcyclohexa-2,4-diene-1-carboxylic acid

C32H38N8O14S2 — CID 67764279

IUPAC2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoic acid;6-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]-6-ethylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCCC1(CS(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2)C=CC=CC1C(=O)O.COc1cc(OC)nc(NC(=O)NS(=O)(=O)Cc2ccccc2C(=O)O)n1
InChIInChI=1S/C17H22N4O7S.C15H16N4O7S/c1-4-17(8-6-5-7-11(17)14(22)23)10-29(25,26)21-16(24)20-15-18-12(27-2)9-13(19-15)28-3;1-25-11-7-12(26-2)17-14(16-11)18-15(22)19-27(23,24)8-9-5-3-4-6-10(9)13(20)21/h5-9,11H,4,10H2,1-3H3,(H,22,23)(H2,18,19,20,21,24);3-7H,8H2,1-2H3,(H,20,21)(H2,16,17,18,19,22)
InChIKeyRQSBBGRFPWDNJY-UHFFFAOYSA-N
MW822.83 g/mol
LogP2.01
Rot. Bonds15

About 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoic acid;6-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]-6-ethylcyclohexa-2,4-diene-1-carboxylic acid

2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoic acid;6-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]-6-ethylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 67764279) has the molecular formula C32H38N8O14S2 and a molecular weight of 822.83 g/mol. Its IUPAC name is 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoic acid;6-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]-6-ethylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoic acid;6-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]-6-ethylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID67764279
Molecular FormulaC32H38N8O14S2
Molecular Weight822.83 g/mol
Exact Mass822.19
IUPAC Name2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoic acid;6-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]-6-ethylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCCC1(CS(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2)C=CC=CC1C(=O)O.COc1cc(OC)nc(NC(=O)NS(=O)(=O)Cc2ccccc2C(=O)O)n1
InChIInChI=1S/C17H22N4O7S.C15H16N4O7S/c1-4-17(8-6-5-7-11(17)14(22)23)10-29(25,26)21-16(24)20-15-18-12(27-2)9-13(19-15)28-3;1-25-11-7-12(26-2)17-14(16-11)18-15(22)19-27(23,24)8-9-5-3-4-6-10(9)13(20)21/h5-9,11H,4,10H2,1-3H3,(H,22,23)(H2,18,19,20,21,24);3-7H,8H2,1-2H3,(H,20,21)(H2,16,17,18,19,22)
InChIKeyRQSBBGRFPWDNJY-UHFFFAOYSA-N
XLogP2.01
TPSA313.62 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500822.83
LogP ≤ 52.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Analyze 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoic acid;6-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]-6-ethylcyclohexa-2,4-diene-1-carboxylic acid with MolForge

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Related Compounds

2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoate
CID 19418318
1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid;methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoate
CID 67383993
1-(4,6-dimethoxypyrimidin-2-yl)-3-(2-ethylsulfonylphenyl)sulfonylurea
CID 154343693
2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]pyridine-3-carboxylic acid
CID 19390517
1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(methylsulfanylmethyl)phenyl]sulfonylurea
CID 13057427
6-[(4,6-dimethoxypyrimidin-2-yl)methylcarbamoylsulfamoyl]-6-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 70381459
2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-6-methoxypyridine-3-carboxylic acid
CID 21273967
methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylamino]benzoate
CID 13456603
5-(bromomethyl)-2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid
CID 19819265
1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-[(1S,2R)-2-fluoro-1-hydroxypropyl]phenyl]sulfonylurea
CID 101077371
2-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]carbamoylsulfamoyl]benzoic acid
CID 23177681
phenyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyloxy]benzoate
CID 155521795

Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoic acid;6-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]-6-ethylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoic acid;6-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]-6-ethylcyclohexa-2,4-diene-1-carboxylic acid (CID 67764279) is 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoic acid;6-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]-6-ethylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoic acid;6-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]-6-ethylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoic acid;6-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]-6-ethylcyclohexa-2,4-diene-1-carboxylic acid is CCC1(CS(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2)C=CC=CC1C(=O)O.COc1cc(OC)nc(NC(=O)NS(=O)(=O)Cc2ccccc2C(=O)O)n1.
What is the InChIKey of 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoic acid;6-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]-6-ethylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is RQSBBGRFPWDNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O7S.C15H16N4O7S/c1-4-17(8-6-5-7-11(17)14(22)23)10-29(25,26)21-16(24)20-15-18-12(27-2)9-13(19-15)28-3;1-25-11-7-12(26-2)17-14(16-11)18-15(22)19-27(23,24)8-9-5-3-4-6-10(9)13(20)21/h5-9,11H,4,10H2,1-3H3,(H,22,23)(H2,18,19,20,21,24);3-7H,8H2,1-2H3,(H,20,21)(H2,16,17,18,19,22).
What are the key properties of 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoic acid;6-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]-6-ethylcyclohexa-2,4-diene-1-carboxylic acid?
2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoic acid;6-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]-6-ethylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 822.83 g/mol, XLogP of 2.01, 15 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoic acid;6-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]-6-ethylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 67764279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).