methyl 2-[(1-butan-2-ylimidazol-4-yl)sulfonylamino]-5-propan-2-ylbenzoate

C18H25N3O4S — CID 167871556

IUPACmethyl 2-[(1-butan-2-ylimidazol-4-yl)sulfonylamino]-5-propan-2-ylbenzoate
SMILESCCC(C)n1cnc(S(=O)(=O)Nc2ccc(C(C)C)cc2C(=O)OC)c1
InChIInChI=1S/C18H25N3O4S/c1-6-13(4)21-10-17(19-11-21)26(23,24)20-16-8-7-14(12(2)3)9-15(16)18(22)25-5/h7-13,20H,6H2,1-5H3
InChIKeyXZMLWWMGOSKAKO-UHFFFAOYSA-N
MW379.48 g/mol
LogP3.56
Rot. Bonds7

About methyl 2-[(1-butan-2-ylimidazol-4-yl)sulfonylamino]-5-propan-2-ylbenzoate

methyl 2-[(1-butan-2-ylimidazol-4-yl)sulfonylamino]-5-propan-2-ylbenzoate (PubChem CID 167871556) has the molecular formula C18H25N3O4S and a molecular weight of 379.48 g/mol. Its IUPAC name is methyl 2-[(1-butan-2-ylimidazol-4-yl)sulfonylamino]-5-propan-2-ylbenzoate.

Molecular Properties

Compound Namemethyl 2-[(1-butan-2-ylimidazol-4-yl)sulfonylamino]-5-propan-2-ylbenzoate
PubChem CID167871556
Molecular FormulaC18H25N3O4S
Molecular Weight379.48 g/mol
Exact Mass379.16
IUPAC Namemethyl 2-[(1-butan-2-ylimidazol-4-yl)sulfonylamino]-5-propan-2-ylbenzoate
SMILESCCC(C)n1cnc(S(=O)(=O)Nc2ccc(C(C)C)cc2C(=O)OC)c1
InChIInChI=1S/C18H25N3O4S/c1-6-13(4)21-10-17(19-11-21)26(23,24)20-16-8-7-14(12(2)3)9-15(16)18(22)25-5/h7-13,20H,6H2,1-5H3
InChIKeyXZMLWWMGOSKAKO-UHFFFAOYSA-N
XLogP3.56
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-butan-2-ylimidazol-4-yl)sulfonylamino]-5-propan-2-ylbenzoate?
The IUPAC name of methyl 2-[(1-butan-2-ylimidazol-4-yl)sulfonylamino]-5-propan-2-ylbenzoate (CID 167871556) is methyl 2-[(1-butan-2-ylimidazol-4-yl)sulfonylamino]-5-propan-2-ylbenzoate.
What is the SMILES notation for methyl 2-[(1-butan-2-ylimidazol-4-yl)sulfonylamino]-5-propan-2-ylbenzoate?
The canonical SMILES for methyl 2-[(1-butan-2-ylimidazol-4-yl)sulfonylamino]-5-propan-2-ylbenzoate is CCC(C)n1cnc(S(=O)(=O)Nc2ccc(C(C)C)cc2C(=O)OC)c1.
What is the InChIKey of methyl 2-[(1-butan-2-ylimidazol-4-yl)sulfonylamino]-5-propan-2-ylbenzoate?
The InChIKey is XZMLWWMGOSKAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4S/c1-6-13(4)21-10-17(19-11-21)26(23,24)20-16-8-7-14(12(2)3)9-15(16)18(22)25-5/h7-13,20H,6H2,1-5H3.
What are the key properties of methyl 2-[(1-butan-2-ylimidazol-4-yl)sulfonylamino]-5-propan-2-ylbenzoate?
methyl 2-[(1-butan-2-ylimidazol-4-yl)sulfonylamino]-5-propan-2-ylbenzoate has a molecular weight of 379.48 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-butan-2-ylimidazol-4-yl)sulfonylamino]-5-propan-2-ylbenzoate is sourced from PubChem (CID 167871556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).