2-[[4-(acetylsulfamoyl)phenyl]carbamoyl]benzoic acid;N-methyl-3-[2-[2-[2-[2-[[1-(3-methylbutyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide

C36H52N6O12S — CID 163480740

IUPAC2-[[4-(acetylsulfamoyl)phenyl]carbamoyl]benzoic acid;N-methyl-3-[2-[2-[2-[2-[[1-(3-methylbutyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide
SMILESCC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1.CNC(=O)CCOCCOCCOCCOCCOCc1cn(CCC(C)C)nn1
InChIInChI=1S/C20H38N4O6.C16H14N2O6S/c1-18(2)4-6-24-16-19(22-23-24)17-30-15-14-29-13-12-28-11-10-27-9-8-26-7-5-20(25)21-3;1-10(19)18-25(23,24)12-8-6-11(7-9-12)17-15(20)13-4-2-3-5-14(13)16(21)22/h16,18H,4-15,17H2,1-3H3,(H,21,25);2-9H,1H3,(H,17,20)(H,18,19)(H,21,22)
InChIKeyCEHIKVYVBZIHEY-UHFFFAOYSA-N
MW792.91 g/mol
LogP2.51
Rot. Bonds25

About 2-[[4-(acetylsulfamoyl)phenyl]carbamoyl]benzoic acid;N-methyl-3-[2-[2-[2-[2-[[1-(3-methylbutyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide

2-[[4-(acetylsulfamoyl)phenyl]carbamoyl]benzoic acid;N-methyl-3-[2-[2-[2-[2-[[1-(3-methylbutyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide (PubChem CID 163480740) has the molecular formula C36H52N6O12S and a molecular weight of 792.91 g/mol. Its IUPAC name is 2-[[4-(acetylsulfamoyl)phenyl]carbamoyl]benzoic acid;N-methyl-3-[2-[2-[2-[2-[[1-(3-methylbutyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide.

Molecular Properties

Compound Name2-[[4-(acetylsulfamoyl)phenyl]carbamoyl]benzoic acid;N-methyl-3-[2-[2-[2-[2-[[1-(3-methylbutyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide
PubChem CID163480740
Molecular FormulaC36H52N6O12S
Molecular Weight792.91 g/mol
Exact Mass792.34
IUPAC Name2-[[4-(acetylsulfamoyl)phenyl]carbamoyl]benzoic acid;N-methyl-3-[2-[2-[2-[2-[[1-(3-methylbutyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide
SMILESCC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1.CNC(=O)CCOCCOCCOCCOCCOCc1cn(CCC(C)C)nn1
InChIInChI=1S/C20H38N4O6.C16H14N2O6S/c1-18(2)4-6-24-16-19(22-23-24)17-30-15-14-29-13-12-28-11-10-27-9-8-26-7-5-20(25)21-3;1-10(19)18-25(23,24)12-8-6-11(7-9-12)17-15(20)13-4-2-3-5-14(13)16(21)22/h16,18H,4-15,17H2,1-3H3,(H,21,25);2-9H,1H3,(H,17,20)(H,18,19)(H,21,22)
InChIKeyCEHIKVYVBZIHEY-UHFFFAOYSA-N
XLogP2.51
TPSA235.60 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.91
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(acetylsulfamoyl)phenyl]carbamoyl]benzoic acid;N-methyl-3-[2-[2-[2-[2-[[1-(3-methylbutyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide?
The IUPAC name of 2-[[4-(acetylsulfamoyl)phenyl]carbamoyl]benzoic acid;N-methyl-3-[2-[2-[2-[2-[[1-(3-methylbutyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide (CID 163480740) is 2-[[4-(acetylsulfamoyl)phenyl]carbamoyl]benzoic acid;N-methyl-3-[2-[2-[2-[2-[[1-(3-methylbutyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide.
What is the SMILES notation for 2-[[4-(acetylsulfamoyl)phenyl]carbamoyl]benzoic acid;N-methyl-3-[2-[2-[2-[2-[[1-(3-methylbutyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide?
The canonical SMILES for 2-[[4-(acetylsulfamoyl)phenyl]carbamoyl]benzoic acid;N-methyl-3-[2-[2-[2-[2-[[1-(3-methylbutyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide is CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1.CNC(=O)CCOCCOCCOCCOCCOCc1cn(CCC(C)C)nn1.
What is the InChIKey of 2-[[4-(acetylsulfamoyl)phenyl]carbamoyl]benzoic acid;N-methyl-3-[2-[2-[2-[2-[[1-(3-methylbutyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide?
The InChIKey is CEHIKVYVBZIHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4O6.C16H14N2O6S/c1-18(2)4-6-24-16-19(22-23-24)17-30-15-14-29-13-12-28-11-10-27-9-8-26-7-5-20(25)21-3;1-10(19)18-25(23,24)12-8-6-11(7-9-12)17-15(20)13-4-2-3-5-14(13)16(21)22/h16,18H,4-15,17H2,1-3H3,(H,21,25);2-9H,1H3,(H,17,20)(H,18,19)(H,21,22).
What are the key properties of 2-[[4-(acetylsulfamoyl)phenyl]carbamoyl]benzoic acid;N-methyl-3-[2-[2-[2-[2-[[1-(3-methylbutyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide?
2-[[4-(acetylsulfamoyl)phenyl]carbamoyl]benzoic acid;N-methyl-3-[2-[2-[2-[2-[[1-(3-methylbutyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide has a molecular weight of 792.91 g/mol, XLogP of 2.51, 25 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(acetylsulfamoyl)phenyl]carbamoyl]benzoic acid;N-methyl-3-[2-[2-[2-[2-[[1-(3-methylbutyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide is sourced from PubChem (CID 163480740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).