methyl 3-[4-[[3-tert-butylsulfonyl-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate

C23H30F3N3O6S2 — CID 66773006

IUPACmethyl 3-[4-[[3-tert-butylsulfonyl-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate
SMILESCOC(=O)CCn1ncc2c1CCCC2N(C)S(=O)(=O)c1cc(C(F)(F)F)cc(S(=O)(=O)C(C)(C)C)c1
InChIInChI=1S/C23H30F3N3O6S2/c1-22(2,3)36(31,32)16-11-15(23(24,25)26)12-17(13-16)37(33,34)28(4)19-7-6-8-20-18(19)14-27-29(20)10-9-21(30)35-5/h11-14,19H,6-10H2,1-5H3
InChIKeyBABLOCZZZISVBJ-UHFFFAOYSA-N
MW565.64 g/mol
LogP3.74
Rot. Bonds7

About methyl 3-[4-[[3-tert-butylsulfonyl-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate

methyl 3-[4-[[3-tert-butylsulfonyl-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate (PubChem CID 66773006) has the molecular formula C23H30F3N3O6S2 and a molecular weight of 565.64 g/mol. Its IUPAC name is methyl 3-[4-[[3-tert-butylsulfonyl-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[[3-tert-butylsulfonyl-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate
PubChem CID66773006
Molecular FormulaC23H30F3N3O6S2
Molecular Weight565.64 g/mol
Exact Mass565.15
IUPAC Namemethyl 3-[4-[[3-tert-butylsulfonyl-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate
SMILESCOC(=O)CCn1ncc2c1CCCC2N(C)S(=O)(=O)c1cc(C(F)(F)F)cc(S(=O)(=O)C(C)(C)C)c1
InChIInChI=1S/C23H30F3N3O6S2/c1-22(2,3)36(31,32)16-11-15(23(24,25)26)12-17(13-16)37(33,34)28(4)19-7-6-8-20-18(19)14-27-29(20)10-9-21(30)35-5/h11-14,19H,6-10H2,1-5H3
InChIKeyBABLOCZZZISVBJ-UHFFFAOYSA-N
XLogP3.74
TPSA115.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.64
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[3-tert-butylsulfonyl-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate?
The IUPAC name of methyl 3-[4-[[3-tert-butylsulfonyl-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate (CID 66773006) is methyl 3-[4-[[3-tert-butylsulfonyl-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate.
What is the SMILES notation for methyl 3-[4-[[3-tert-butylsulfonyl-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate?
The canonical SMILES for methyl 3-[4-[[3-tert-butylsulfonyl-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate is COC(=O)CCn1ncc2c1CCCC2N(C)S(=O)(=O)c1cc(C(F)(F)F)cc(S(=O)(=O)C(C)(C)C)c1.
What is the InChIKey of methyl 3-[4-[[3-tert-butylsulfonyl-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate?
The InChIKey is BABLOCZZZISVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3N3O6S2/c1-22(2,3)36(31,32)16-11-15(23(24,25)26)12-17(13-16)37(33,34)28(4)19-7-6-8-20-18(19)14-27-29(20)10-9-21(30)35-5/h11-14,19H,6-10H2,1-5H3.
What are the key properties of methyl 3-[4-[[3-tert-butylsulfonyl-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate?
methyl 3-[4-[[3-tert-butylsulfonyl-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate has a molecular weight of 565.64 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[3-tert-butylsulfonyl-5-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate is sourced from PubChem (CID 66773006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).