propan-2-yl 2-bromo-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-4-methylbenzoate

C18H20BrN5O4S — CID 14155414

IUPACpropan-2-yl 2-bromo-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-4-methylbenzoate
SMILESCc1cc(C)n2nc(S(=O)(=O)Nc3c(C)ccc(C(=O)OC(C)C)c3Br)nc2n1
InChIInChI=1S/C18H20BrN5O4S/c1-9(2)28-16(25)13-7-6-10(3)15(14(13)19)23-29(26,27)18-21-17-20-11(4)8-12(5)24(17)22-18/h6-9,23H,1-5H3
InChIKeyBJMAULJHGSKIJA-UHFFFAOYSA-N
MW482.36 g/mol
LogP3.18
Rot. Bonds5

About propan-2-yl 2-bromo-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-4-methylbenzoate

propan-2-yl 2-bromo-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-4-methylbenzoate (PubChem CID 14155414) has the molecular formula C18H20BrN5O4S and a molecular weight of 482.36 g/mol. Its IUPAC name is propan-2-yl 2-bromo-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-4-methylbenzoate.

Molecular Properties

Compound Namepropan-2-yl 2-bromo-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-4-methylbenzoate
PubChem CID14155414
Molecular FormulaC18H20BrN5O4S
Molecular Weight482.36 g/mol
Exact Mass481.04
IUPAC Namepropan-2-yl 2-bromo-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-4-methylbenzoate
SMILESCc1cc(C)n2nc(S(=O)(=O)Nc3c(C)ccc(C(=O)OC(C)C)c3Br)nc2n1
InChIInChI=1S/C18H20BrN5O4S/c1-9(2)28-16(25)13-7-6-10(3)15(14(13)19)23-29(26,27)18-21-17-20-11(4)8-12(5)24(17)22-18/h6-9,23H,1-5H3
InChIKeyBJMAULJHGSKIJA-UHFFFAOYSA-N
XLogP3.18
TPSA115.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.36
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-bromo-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-4-methylbenzoate?
The IUPAC name of propan-2-yl 2-bromo-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-4-methylbenzoate (CID 14155414) is propan-2-yl 2-bromo-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-4-methylbenzoate.
What is the SMILES notation for propan-2-yl 2-bromo-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-4-methylbenzoate?
The canonical SMILES for propan-2-yl 2-bromo-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-4-methylbenzoate is Cc1cc(C)n2nc(S(=O)(=O)Nc3c(C)ccc(C(=O)OC(C)C)c3Br)nc2n1.
What is the InChIKey of propan-2-yl 2-bromo-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-4-methylbenzoate?
The InChIKey is BJMAULJHGSKIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN5O4S/c1-9(2)28-16(25)13-7-6-10(3)15(14(13)19)23-29(26,27)18-21-17-20-11(4)8-12(5)24(17)22-18/h6-9,23H,1-5H3.
What are the key properties of propan-2-yl 2-bromo-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-4-methylbenzoate?
propan-2-yl 2-bromo-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-4-methylbenzoate has a molecular weight of 482.36 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-bromo-3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonylamino]-4-methylbenzoate is sourced from PubChem (CID 14155414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).