methyl 3-[(4R)-4-[methyl-[3-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate

C26H28F3N3O6S2 — CID 59153059

IUPACmethyl 3-[(4R)-4-[methyl-[3-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate
SMILESCOC(=O)CCn1ncc2c1CCC[C@H]2N(C)S(=O)(=O)c1cc(C(F)(F)F)cc(S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C26H28F3N3O6S2/c1-17-7-9-19(10-8-17)39(34,35)20-13-18(26(27,28)29)14-21(15-20)40(36,37)31(2)23-5-4-6-24-22(23)16-30-32(24)12-11-25(33)38-3/h7-10,13-16,23H,4-6,11-12H2,1-3H3/t23-/m1/s1
InChIKeyOGVCMFGFIQGXAQ-HSZRJFAPSA-N
MW599.65 g/mol
LogP4.30
Rot. Bonds8

About methyl 3-[(4R)-4-[methyl-[3-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate

methyl 3-[(4R)-4-[methyl-[3-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate (PubChem CID 59153059) has the molecular formula C26H28F3N3O6S2 and a molecular weight of 599.65 g/mol. Its IUPAC name is methyl 3-[(4R)-4-[methyl-[3-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(4R)-4-[methyl-[3-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate
PubChem CID59153059
Molecular FormulaC26H28F3N3O6S2
Molecular Weight599.65 g/mol
Exact Mass599.14
IUPAC Namemethyl 3-[(4R)-4-[methyl-[3-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate
SMILESCOC(=O)CCn1ncc2c1CCC[C@H]2N(C)S(=O)(=O)c1cc(C(F)(F)F)cc(S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C26H28F3N3O6S2/c1-17-7-9-19(10-8-17)39(34,35)20-13-18(26(27,28)29)14-21(15-20)40(36,37)31(2)23-5-4-6-24-22(23)16-30-32(24)12-11-25(33)38-3/h7-10,13-16,23H,4-6,11-12H2,1-3H3/t23-/m1/s1
InChIKeyOGVCMFGFIQGXAQ-HSZRJFAPSA-N
XLogP4.30
TPSA115.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.65
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4R)-4-[methyl-[3-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate?
The IUPAC name of methyl 3-[(4R)-4-[methyl-[3-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate (CID 59153059) is methyl 3-[(4R)-4-[methyl-[3-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate.
What is the SMILES notation for methyl 3-[(4R)-4-[methyl-[3-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate?
The canonical SMILES for methyl 3-[(4R)-4-[methyl-[3-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate is COC(=O)CCn1ncc2c1CCC[C@H]2N(C)S(=O)(=O)c1cc(C(F)(F)F)cc(S(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of methyl 3-[(4R)-4-[methyl-[3-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate?
The InChIKey is OGVCMFGFIQGXAQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H28F3N3O6S2/c1-17-7-9-19(10-8-17)39(34,35)20-13-18(26(27,28)29)14-21(15-20)40(36,37)31(2)23-5-4-6-24-22(23)16-30-32(24)12-11-25(33)38-3/h7-10,13-16,23H,4-6,11-12H2,1-3H3/t23-/m1/s1.
What are the key properties of methyl 3-[(4R)-4-[methyl-[3-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate?
methyl 3-[(4R)-4-[methyl-[3-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate has a molecular weight of 599.65 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4R)-4-[methyl-[3-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]propanoate is sourced from PubChem (CID 59153059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).