ethyl 2-[(4R)-4-[(3,5-dibromophenyl)sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate

C18H21Br2N3O4S — CID 44611647

IUPACethyl 2-[(4R)-4-[(3,5-dibromophenyl)sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
SMILESCCOC(=O)Cn1ncc2c1CCC[C@H]2N(C)S(=O)(=O)c1cc(Br)cc(Br)c1
InChIInChI=1S/C18H21Br2N3O4S/c1-3-27-18(24)11-23-17-6-4-5-16(15(17)10-21-23)22(2)28(25,26)14-8-12(19)7-13(20)9-14/h7-10,16H,3-6,11H2,1-2H3/t16-/m1/s1
InChIKeyHKOOJLKUTKFKEC-MRXNPFEDSA-N
MW535.26 g/mol
LogP3.67
Rot. Bonds6

About ethyl 2-[(4R)-4-[(3,5-dibromophenyl)sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate

ethyl 2-[(4R)-4-[(3,5-dibromophenyl)sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate (PubChem CID 44611647) has the molecular formula C18H21Br2N3O4S and a molecular weight of 535.26 g/mol. Its IUPAC name is ethyl 2-[(4R)-4-[(3,5-dibromophenyl)sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4R)-4-[(3,5-dibromophenyl)sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
PubChem CID44611647
Molecular FormulaC18H21Br2N3O4S
Molecular Weight535.26 g/mol
Exact Mass532.96
IUPAC Nameethyl 2-[(4R)-4-[(3,5-dibromophenyl)sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
SMILESCCOC(=O)Cn1ncc2c1CCC[C@H]2N(C)S(=O)(=O)c1cc(Br)cc(Br)c1
InChIInChI=1S/C18H21Br2N3O4S/c1-3-27-18(24)11-23-17-6-4-5-16(15(17)10-21-23)22(2)28(25,26)14-8-12(19)7-13(20)9-14/h7-10,16H,3-6,11H2,1-2H3/t16-/m1/s1
InChIKeyHKOOJLKUTKFKEC-MRXNPFEDSA-N
XLogP3.67
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.26
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4R)-4-[(3,5-dibromophenyl)sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The IUPAC name of ethyl 2-[(4R)-4-[(3,5-dibromophenyl)sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate (CID 44611647) is ethyl 2-[(4R)-4-[(3,5-dibromophenyl)sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(4R)-4-[(3,5-dibromophenyl)sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[(4R)-4-[(3,5-dibromophenyl)sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate is CCOC(=O)Cn1ncc2c1CCC[C@H]2N(C)S(=O)(=O)c1cc(Br)cc(Br)c1.
What is the InChIKey of ethyl 2-[(4R)-4-[(3,5-dibromophenyl)sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The InChIKey is HKOOJLKUTKFKEC-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H21Br2N3O4S/c1-3-27-18(24)11-23-17-6-4-5-16(15(17)10-21-23)22(2)28(25,26)14-8-12(19)7-13(20)9-14/h7-10,16H,3-6,11H2,1-2H3/t16-/m1/s1.
What are the key properties of ethyl 2-[(4R)-4-[(3,5-dibromophenyl)sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
ethyl 2-[(4R)-4-[(3,5-dibromophenyl)sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate has a molecular weight of 535.26 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4R)-4-[(3,5-dibromophenyl)sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate is sourced from PubChem (CID 44611647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).