1-(4,6-dimethyl-1,3,5-triazin-2-yl)-3-(8-nitronaphthalen-1-yl)sulfonylurea

C16H14N6O5S — CID 13103094

IUPAC1-(4,6-dimethyl-1,3,5-triazin-2-yl)-3-(8-nitronaphthalen-1-yl)sulfonylurea
SMILESCc1nc(C)nc(NC(=O)NS(=O)(=O)c2cccc3cccc([N+](=O)[O-])c23)n1
InChIInChI=1S/C16H14N6O5S/c1-9-17-10(2)19-15(18-9)20-16(23)21-28(26,27)13-8-4-6-11-5-3-7-12(14(11)13)22(24)25/h3-8H,1-2H3,(H2,17,18,19,20,21,23)
InChIKeyDLXVVKCJCMTHJX-UHFFFAOYSA-N
MW402.39 g/mol
LogP2.06
Rot. Bonds4

About 1-(4,6-dimethyl-1,3,5-triazin-2-yl)-3-(8-nitronaphthalen-1-yl)sulfonylurea

1-(4,6-dimethyl-1,3,5-triazin-2-yl)-3-(8-nitronaphthalen-1-yl)sulfonylurea (PubChem CID 13103094) has the molecular formula C16H14N6O5S and a molecular weight of 402.39 g/mol. Its IUPAC name is 1-(4,6-dimethyl-1,3,5-triazin-2-yl)-3-(8-nitronaphthalen-1-yl)sulfonylurea.

Molecular Properties

Compound Name1-(4,6-dimethyl-1,3,5-triazin-2-yl)-3-(8-nitronaphthalen-1-yl)sulfonylurea
PubChem CID13103094
Molecular FormulaC16H14N6O5S
Molecular Weight402.39 g/mol
Exact Mass402.07
IUPAC Name1-(4,6-dimethyl-1,3,5-triazin-2-yl)-3-(8-nitronaphthalen-1-yl)sulfonylurea
SMILESCc1nc(C)nc(NC(=O)NS(=O)(=O)c2cccc3cccc([N+](=O)[O-])c23)n1
InChIInChI=1S/C16H14N6O5S/c1-9-17-10(2)19-15(18-9)20-16(23)21-28(26,27)13-8-4-6-11-5-3-7-12(14(11)13)22(24)25/h3-8H,1-2H3,(H2,17,18,19,20,21,23)
InChIKeyDLXVVKCJCMTHJX-UHFFFAOYSA-N
XLogP2.06
TPSA157.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-chloro-6-methylpyrimidin-2-yl)-3-(2-nitrophenyl)sulfonylurea
CID 19864749
8-nitronaphthalene-1-sulfonohydrazide
CID 155193917
1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[(2-nitrophenyl)methylsulfonyl]urea
CID 13282691
1-[5-bromo-4-(tribromomethyl)pyrimidin-2-yl]-3-(2-nitrophenyl)sulfonylurea
CID 141066529
1-(4,6-dimethyl-1,3,5-triazin-2-yl)-3-[2-(1,3-oxazol-2-yl)phenyl]sulfonylurea
CID 13390072
3-[(4,6-dimethyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylic acid
CID 23312626
CID 88679981
CID 88679981
1-(2-chlorophenyl)sulfonyl-3-(4-ethoxy-6-methyl-1,3,5-triazin-2-yl)urea
CID 1376682
1-(3-ethoxy-2-methoxyphenyl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea
CID 70498319
methyl 2-[(4-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate
CID 19812309
1-(4,6-dimethylpyrimidin-2-yl)-3-[2-(trifluoromethyl)phenyl]sulfonylurea
CID 1278810
[2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]phenyl] N,N-dimethylsulfamate
CID 13473132

Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethyl-1,3,5-triazin-2-yl)-3-(8-nitronaphthalen-1-yl)sulfonylurea?
The IUPAC name of 1-(4,6-dimethyl-1,3,5-triazin-2-yl)-3-(8-nitronaphthalen-1-yl)sulfonylurea (CID 13103094) is 1-(4,6-dimethyl-1,3,5-triazin-2-yl)-3-(8-nitronaphthalen-1-yl)sulfonylurea.
What is the SMILES notation for 1-(4,6-dimethyl-1,3,5-triazin-2-yl)-3-(8-nitronaphthalen-1-yl)sulfonylurea?
The canonical SMILES for 1-(4,6-dimethyl-1,3,5-triazin-2-yl)-3-(8-nitronaphthalen-1-yl)sulfonylurea is Cc1nc(C)nc(NC(=O)NS(=O)(=O)c2cccc3cccc([N+](=O)[O-])c23)n1.
What is the InChIKey of 1-(4,6-dimethyl-1,3,5-triazin-2-yl)-3-(8-nitronaphthalen-1-yl)sulfonylurea?
The InChIKey is DLXVVKCJCMTHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O5S/c1-9-17-10(2)19-15(18-9)20-16(23)21-28(26,27)13-8-4-6-11-5-3-7-12(14(11)13)22(24)25/h3-8H,1-2H3,(H2,17,18,19,20,21,23).
What are the key properties of 1-(4,6-dimethyl-1,3,5-triazin-2-yl)-3-(8-nitronaphthalen-1-yl)sulfonylurea?
1-(4,6-dimethyl-1,3,5-triazin-2-yl)-3-(8-nitronaphthalen-1-yl)sulfonylurea has a molecular weight of 402.39 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethyl-1,3,5-triazin-2-yl)-3-(8-nitronaphthalen-1-yl)sulfonylurea is sourced from PubChem (CID 13103094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).