methyl (2R)-3-methyl-2-[[4-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]phenyl]sulfonylamino]butanoate

C20H20F3N5O4S — CID 59902472

IUPACmethyl (2R)-3-methyl-2-[[4-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]phenyl]sulfonylamino]butanoate
SMILESCOC(=O)[C@H](NS(=O)(=O)c1ccc(-n2nnc(-c3ccc(C(F)(F)F)cc3)n2)cc1)C(C)C
InChIInChI=1S/C20H20F3N5O4S/c1-12(2)17(19(29)32-3)26-33(30,31)16-10-8-15(9-11-16)28-25-18(24-27-28)13-4-6-14(7-5-13)20(21,22)23/h4-12,17,26H,1-3H3/t17-/m1/s1
InChIKeySMVGQOYFRTXVEV-QGZVFWFLSA-N
MW483.47 g/mol
LogP2.82
Rot. Bonds7

About methyl (2R)-3-methyl-2-[[4-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]phenyl]sulfonylamino]butanoate

methyl (2R)-3-methyl-2-[[4-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]phenyl]sulfonylamino]butanoate (PubChem CID 59902472) has the molecular formula C20H20F3N5O4S and a molecular weight of 483.47 g/mol. Its IUPAC name is methyl (2R)-3-methyl-2-[[4-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]phenyl]sulfonylamino]butanoate.

Molecular Properties

Compound Namemethyl (2R)-3-methyl-2-[[4-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]phenyl]sulfonylamino]butanoate
PubChem CID59902472
Molecular FormulaC20H20F3N5O4S
Molecular Weight483.47 g/mol
Exact Mass483.12
IUPAC Namemethyl (2R)-3-methyl-2-[[4-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]phenyl]sulfonylamino]butanoate
SMILESCOC(=O)[C@H](NS(=O)(=O)c1ccc(-n2nnc(-c3ccc(C(F)(F)F)cc3)n2)cc1)C(C)C
InChIInChI=1S/C20H20F3N5O4S/c1-12(2)17(19(29)32-3)26-33(30,31)16-10-8-15(9-11-16)28-25-18(24-27-28)13-4-6-14(7-5-13)20(21,22)23/h4-12,17,26H,1-3H3/t17-/m1/s1
InChIKeySMVGQOYFRTXVEV-QGZVFWFLSA-N
XLogP2.82
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.47
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-methyl-2-[[4-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]phenyl]sulfonylamino]butanoate?
The IUPAC name of methyl (2R)-3-methyl-2-[[4-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]phenyl]sulfonylamino]butanoate (CID 59902472) is methyl (2R)-3-methyl-2-[[4-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]phenyl]sulfonylamino]butanoate.
What is the SMILES notation for methyl (2R)-3-methyl-2-[[4-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]phenyl]sulfonylamino]butanoate?
The canonical SMILES for methyl (2R)-3-methyl-2-[[4-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]phenyl]sulfonylamino]butanoate is COC(=O)[C@H](NS(=O)(=O)c1ccc(-n2nnc(-c3ccc(C(F)(F)F)cc3)n2)cc1)C(C)C.
What is the InChIKey of methyl (2R)-3-methyl-2-[[4-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]phenyl]sulfonylamino]butanoate?
The InChIKey is SMVGQOYFRTXVEV-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H20F3N5O4S/c1-12(2)17(19(29)32-3)26-33(30,31)16-10-8-15(9-11-16)28-25-18(24-27-28)13-4-6-14(7-5-13)20(21,22)23/h4-12,17,26H,1-3H3/t17-/m1/s1.
What are the key properties of methyl (2R)-3-methyl-2-[[4-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]phenyl]sulfonylamino]butanoate?
methyl (2R)-3-methyl-2-[[4-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]phenyl]sulfonylamino]butanoate has a molecular weight of 483.47 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-methyl-2-[[4-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]phenyl]sulfonylamino]butanoate is sourced from PubChem (CID 59902472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).