methyl 3-[2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl-sulfamoylamino]phenyl]prop-2-ynoate

C16H16N6O6S — CID 19695693

IUPACmethyl 3-[2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl-sulfamoylamino]phenyl]prop-2-ynoate
SMILESCOC(=O)C#Cc1ccccc1N(C(=O)Nc1nc(C)nc(OC)n1)S(N)(=O)=O
InChIInChI=1S/C16H16N6O6S/c1-10-18-14(20-15(19-10)28-3)21-16(24)22(29(17,25)26)12-7-5-4-6-11(12)8-9-13(23)27-2/h4-7H,1-3H3,(H2,17,25,26)(H,18,19,20,21,24)
InChIKeyCHEXEJQQOJVKRO-UHFFFAOYSA-N
MW420.41 g/mol
LogP-0.04
Rot. Bonds4

About methyl 3-[2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl-sulfamoylamino]phenyl]prop-2-ynoate

methyl 3-[2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl-sulfamoylamino]phenyl]prop-2-ynoate (PubChem CID 19695693) has the molecular formula C16H16N6O6S and a molecular weight of 420.41 g/mol. Its IUPAC name is methyl 3-[2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl-sulfamoylamino]phenyl]prop-2-ynoate.

Molecular Properties

Compound Namemethyl 3-[2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl-sulfamoylamino]phenyl]prop-2-ynoate
PubChem CID19695693
Molecular FormulaC16H16N6O6S
Molecular Weight420.41 g/mol
Exact Mass420.09
IUPAC Namemethyl 3-[2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl-sulfamoylamino]phenyl]prop-2-ynoate
SMILESCOC(=O)C#Cc1ccccc1N(C(=O)Nc1nc(C)nc(OC)n1)S(N)(=O)=O
InChIInChI=1S/C16H16N6O6S/c1-10-18-14(20-15(19-10)28-3)21-16(24)22(29(17,25)26)12-7-5-4-6-11(12)8-9-13(23)27-2/h4-7H,1-3H3,(H2,17,25,26)(H,18,19,20,21,24)
InChIKeyCHEXEJQQOJVKRO-UHFFFAOYSA-N
XLogP-0.04
TPSA166.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl-sulfamoylamino]phenyl]prop-2-ynoate?
The IUPAC name of methyl 3-[2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl-sulfamoylamino]phenyl]prop-2-ynoate (CID 19695693) is methyl 3-[2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl-sulfamoylamino]phenyl]prop-2-ynoate.
What is the SMILES notation for methyl 3-[2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl-sulfamoylamino]phenyl]prop-2-ynoate?
The canonical SMILES for methyl 3-[2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl-sulfamoylamino]phenyl]prop-2-ynoate is COC(=O)C#Cc1ccccc1N(C(=O)Nc1nc(C)nc(OC)n1)S(N)(=O)=O.
What is the InChIKey of methyl 3-[2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl-sulfamoylamino]phenyl]prop-2-ynoate?
The InChIKey is CHEXEJQQOJVKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O6S/c1-10-18-14(20-15(19-10)28-3)21-16(24)22(29(17,25)26)12-7-5-4-6-11(12)8-9-13(23)27-2/h4-7H,1-3H3,(H2,17,25,26)(H,18,19,20,21,24).
What are the key properties of methyl 3-[2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl-sulfamoylamino]phenyl]prop-2-ynoate?
methyl 3-[2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl-sulfamoylamino]phenyl]prop-2-ynoate has a molecular weight of 420.41 g/mol, XLogP of -0.04, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl-sulfamoylamino]phenyl]prop-2-ynoate is sourced from PubChem (CID 19695693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).