N-ethyl-N-methyl-4-[3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenoxy]benzenesulfonamide

C30H23F6N3O3S — CID 87587360

IUPACN-ethyl-N-methyl-4-[3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenoxy]benzenesulfonamide
SMILESCCN(C)S(=O)(=O)c1ccc(Oc2cccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3c(F)cc(F)cc3F)c2)cc1
InChIInChI=1S/C30H23F6N3O3S/c1-3-38(2)43(40,41)22-12-10-20(11-13-22)42-21-7-4-6-18(14-21)29-23-8-5-9-25(30(34,35)36)28(23)37-39(29)17-24-26(32)15-19(31)16-27(24)33/h4-16H,3,17H2,1-2H3
InChIKeySOLMXHGKAFMPAE-UHFFFAOYSA-N
MW619.59 g/mol
LogP7.62
Rot. Bonds8

About N-ethyl-N-methyl-4-[3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenoxy]benzenesulfonamide

N-ethyl-N-methyl-4-[3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenoxy]benzenesulfonamide (PubChem CID 87587360) has the molecular formula C30H23F6N3O3S and a molecular weight of 619.59 g/mol. Its IUPAC name is N-ethyl-N-methyl-4-[3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenoxy]benzenesulfonamide.

Molecular Properties

Compound NameN-ethyl-N-methyl-4-[3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenoxy]benzenesulfonamide
PubChem CID87587360
Molecular FormulaC30H23F6N3O3S
Molecular Weight619.59 g/mol
Exact Mass619.14
IUPAC NameN-ethyl-N-methyl-4-[3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenoxy]benzenesulfonamide
SMILESCCN(C)S(=O)(=O)c1ccc(Oc2cccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3c(F)cc(F)cc3F)c2)cc1
InChIInChI=1S/C30H23F6N3O3S/c1-3-38(2)43(40,41)22-12-10-20(11-13-22)42-21-7-4-6-18(14-21)29-23-8-5-9-25(30(34,35)36)28(23)37-39(29)17-24-26(32)15-19(31)16-27(24)33/h4-16H,3,17H2,1-2H3
InChIKeySOLMXHGKAFMPAE-UHFFFAOYSA-N
XLogP7.62
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.59
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-methyl-4-[3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenoxy]benzenesulfonamide?
The IUPAC name of N-ethyl-N-methyl-4-[3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenoxy]benzenesulfonamide (CID 87587360) is N-ethyl-N-methyl-4-[3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenoxy]benzenesulfonamide.
What is the SMILES notation for N-ethyl-N-methyl-4-[3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenoxy]benzenesulfonamide?
The canonical SMILES for N-ethyl-N-methyl-4-[3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenoxy]benzenesulfonamide is CCN(C)S(=O)(=O)c1ccc(Oc2cccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3c(F)cc(F)cc3F)c2)cc1.
What is the InChIKey of N-ethyl-N-methyl-4-[3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenoxy]benzenesulfonamide?
The InChIKey is SOLMXHGKAFMPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F6N3O3S/c1-3-38(2)43(40,41)22-12-10-20(11-13-22)42-21-7-4-6-18(14-21)29-23-8-5-9-25(30(34,35)36)28(23)37-39(29)17-24-26(32)15-19(31)16-27(24)33/h4-16H,3,17H2,1-2H3.
What are the key properties of N-ethyl-N-methyl-4-[3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenoxy]benzenesulfonamide?
N-ethyl-N-methyl-4-[3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenoxy]benzenesulfonamide has a molecular weight of 619.59 g/mol, XLogP of 7.62, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-methyl-4-[3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenoxy]benzenesulfonamide is sourced from PubChem (CID 87587360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).