1-(benzenesulfonyl)-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea

C12H13N5O5S — CID 14835177

IUPAC1-(benzenesulfonyl)-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea
SMILESCOc1nc(NC(=O)NS(=O)(=O)c2ccccc2)nc(OC)n1
InChIInChI=1S/C12H13N5O5S/c1-21-11-14-9(15-12(16-11)22-2)13-10(18)17-23(19,20)8-6-4-3-5-7-8/h3-7H,1-2H3,(H2,13,14,15,16,17,18)
InChIKeyRSIQKLAMUSIUQA-UHFFFAOYSA-N
MW339.33 g/mol
LogP0.40
Rot. Bonds5

About 1-(benzenesulfonyl)-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea

1-(benzenesulfonyl)-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea (PubChem CID 14835177) has the molecular formula C12H13N5O5S and a molecular weight of 339.33 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea
PubChem CID14835177
Molecular FormulaC12H13N5O5S
Molecular Weight339.33 g/mol
Exact Mass339.06
IUPAC Name1-(benzenesulfonyl)-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea
SMILESCOc1nc(NC(=O)NS(=O)(=O)c2ccccc2)nc(OC)n1
InChIInChI=1S/C12H13N5O5S/c1-21-11-14-9(15-12(16-11)22-2)13-10(18)17-23(19,20)8-6-4-3-5-7-8/h3-7H,1-2H3,(H2,13,14,15,16,17,18)
InChIKeyRSIQKLAMUSIUQA-UHFFFAOYSA-N
XLogP0.40
TPSA132.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-(benzenesulfonyl)-3-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)urea
CID 88777457
1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3-[(3-phenyl-2-pyridinyl)sulfonyl]urea
CID 23044833
1-(2,5-dimethoxyphenyl)sulfonyl-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea
CID 12875194
lithium;hydride;methyl 2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate
CID 173024581
1-[2-[(E)-but-2-enoxy]phenyl]sulfonyl-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea
CID 13321801
1-[2-(cyclopropylmethoxy)phenyl]sulfonyl-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea
CID 70527394
5-[(4,6-dimethoxy-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid
CID 23037854
CID 88679981
CID 88679981
1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3-[(2-methyl-3H-1,2-benzothiazol-7-yl)sulfonyl]urea
CID 23318522
[2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]phenyl] N,N-dimethylsulfamate
CID 13473132
1-[2-(2-chloroethoxy)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea
CID 173067641
sodium;1-[4-(difluoromethyl)-6-methoxy-1,3,5-triazin-2-yl]-3-[2-(trifluoromethyl)phenyl]sulfonylurea;hydride
CID 173259349

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea?
The IUPAC name of 1-(benzenesulfonyl)-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea (CID 14835177) is 1-(benzenesulfonyl)-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea.
What is the SMILES notation for 1-(benzenesulfonyl)-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea?
The canonical SMILES for 1-(benzenesulfonyl)-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea is COc1nc(NC(=O)NS(=O)(=O)c2ccccc2)nc(OC)n1.
What is the InChIKey of 1-(benzenesulfonyl)-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea?
The InChIKey is RSIQKLAMUSIUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O5S/c1-21-11-14-9(15-12(16-11)22-2)13-10(18)17-23(19,20)8-6-4-3-5-7-8/h3-7H,1-2H3,(H2,13,14,15,16,17,18).
What are the key properties of 1-(benzenesulfonyl)-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea?
1-(benzenesulfonyl)-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea has a molecular weight of 339.33 g/mol, XLogP of 0.40, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)urea is sourced from PubChem (CID 14835177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).