oxetan-3-yl 2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-4-methylbenzoate;hydrate

C17H21N5O8S — CID 158777043

IUPACoxetan-3-yl 2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-4-methylbenzoate;hydrate
SMILESCOc1nc(C)nc(NC(=O)NS(=O)(=O)c2cc(C)ccc2C(=O)OC2COC2)n1.O
InChIInChI=1S/C17H19N5O7S.H2O/c1-9-4-5-12(14(23)29-11-7-28-8-11)13(6-9)30(25,26)22-16(24)20-15-18-10(2)19-17(21-15)27-3;/h4-6,11H,7-8H2,1-3H3,(H2,18,19,20,21,22,24);1H2
InChIKeyYQGYCBFXAUGVCH-UHFFFAOYSA-N
MW455.45 g/mol
LogP-0.26
Rot. Bonds6

About oxetan-3-yl 2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-4-methylbenzoate;hydrate

oxetan-3-yl 2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-4-methylbenzoate;hydrate (PubChem CID 158777043) has the molecular formula C17H21N5O8S and a molecular weight of 455.45 g/mol. Its IUPAC name is oxetan-3-yl 2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-4-methylbenzoate;hydrate.

Molecular Properties

Compound Nameoxetan-3-yl 2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-4-methylbenzoate;hydrate
PubChem CID158777043
Molecular FormulaC17H21N5O8S
Molecular Weight455.45 g/mol
Exact Mass455.11
IUPAC Nameoxetan-3-yl 2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-4-methylbenzoate;hydrate
SMILESCOc1nc(C)nc(NC(=O)NS(=O)(=O)c2cc(C)ccc2C(=O)OC2COC2)n1.O
InChIInChI=1S/C17H19N5O7S.H2O/c1-9-4-5-12(14(23)29-11-7-28-8-11)13(6-9)30(25,26)22-16(24)20-15-18-10(2)19-17(21-15)27-3;/h4-6,11H,7-8H2,1-3H3,(H2,18,19,20,21,22,24);1H2
InChIKeyYQGYCBFXAUGVCH-UHFFFAOYSA-N
XLogP-0.26
TPSA190.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.45
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze oxetan-3-yl 2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-4-methylbenzoate;hydrate with MolForge

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Related Compounds

4-iodo-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoic acid
CID 18402899
ethyl 4-iodo-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate
CID 21473150
methyl 4-iodo-2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-3-methylbenzoate
CID 142673735
CID 88679981
CID 88679981
1-(2-chloro-5-propan-2-ylphenyl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea
CID 139201725
[2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]phenyl] N,N-dimethylsulfamate
CID 13473132
1-[2-(cyclopenten-1-yl)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea
CID 13097393
sodium;hydride;methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-methylbenzoate;N-methylformamide
CID 173187465
1-[2-(2-chloroethoxy)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea
CID 173067641
CID 88509322
CID 88509322
1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-sulfamoylurea
CID 13188538
1-(3-ethoxy-2-methoxyphenyl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea
CID 70498319

Frequently Asked Questions

What is the IUPAC name of oxetan-3-yl 2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-4-methylbenzoate;hydrate?
The IUPAC name of oxetan-3-yl 2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-4-methylbenzoate;hydrate (CID 158777043) is oxetan-3-yl 2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-4-methylbenzoate;hydrate.
What is the SMILES notation for oxetan-3-yl 2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-4-methylbenzoate;hydrate?
The canonical SMILES for oxetan-3-yl 2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-4-methylbenzoate;hydrate is COc1nc(C)nc(NC(=O)NS(=O)(=O)c2cc(C)ccc2C(=O)OC2COC2)n1.O.
What is the InChIKey of oxetan-3-yl 2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-4-methylbenzoate;hydrate?
The InChIKey is YQGYCBFXAUGVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O7S.H2O/c1-9-4-5-12(14(23)29-11-7-28-8-11)13(6-9)30(25,26)22-16(24)20-15-18-10(2)19-17(21-15)27-3;/h4-6,11H,7-8H2,1-3H3,(H2,18,19,20,21,22,24);1H2.
What are the key properties of oxetan-3-yl 2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-4-methylbenzoate;hydrate?
oxetan-3-yl 2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-4-methylbenzoate;hydrate has a molecular weight of 455.45 g/mol, XLogP of -0.26, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for oxetan-3-yl 2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-4-methylbenzoate;hydrate is sourced from PubChem (CID 158777043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).