N-[1-[[1-(3-fluoro-4-methoxyphenyl)indazol-4-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide

C26H29FN4O3S — CID 16665373

IUPACN-[1-[[1-(3-fluoro-4-methoxyphenyl)indazol-4-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCOc1ccc(-n2ncc3c(NCC(C)NS(=O)(=O)c4c(C)cc(C)cc4C)cccc32)cc1F
InChIInChI=1S/C26H29FN4O3S/c1-16-11-17(2)26(18(3)12-16)35(32,33)30-19(4)14-28-23-7-6-8-24-21(23)15-29-31(24)20-9-10-25(34-5)22(27)13-20/h6-13,15,19,28,30H,14H2,1-5H3
InChIKeyWPKWPXMVODXVPY-UHFFFAOYSA-N
MW496.61 g/mol
LogP4.88
Rot. Bonds8

About N-[1-[[1-(3-fluoro-4-methoxyphenyl)indazol-4-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide

N-[1-[[1-(3-fluoro-4-methoxyphenyl)indazol-4-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide (PubChem CID 16665373) has the molecular formula C26H29FN4O3S and a molecular weight of 496.61 g/mol. Its IUPAC name is N-[1-[[1-(3-fluoro-4-methoxyphenyl)indazol-4-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[[1-(3-fluoro-4-methoxyphenyl)indazol-4-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide
PubChem CID16665373
Molecular FormulaC26H29FN4O3S
Molecular Weight496.61 g/mol
Exact Mass496.19
IUPAC NameN-[1-[[1-(3-fluoro-4-methoxyphenyl)indazol-4-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCOc1ccc(-n2ncc3c(NCC(C)NS(=O)(=O)c4c(C)cc(C)cc4C)cccc32)cc1F
InChIInChI=1S/C26H29FN4O3S/c1-16-11-17(2)26(18(3)12-16)35(32,33)30-19(4)14-28-23-7-6-8-24-21(23)15-29-31(24)20-9-10-25(34-5)22(27)13-20/h6-13,15,19,28,30H,14H2,1-5H3
InChIKeyWPKWPXMVODXVPY-UHFFFAOYSA-N
XLogP4.88
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-(3-fluoro-4-methoxyphenyl)indazol-4-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[1-[[1-(3-fluoro-4-methoxyphenyl)indazol-4-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide (CID 16665373) is N-[1-[[1-(3-fluoro-4-methoxyphenyl)indazol-4-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[1-[[1-(3-fluoro-4-methoxyphenyl)indazol-4-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[1-[[1-(3-fluoro-4-methoxyphenyl)indazol-4-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide is COc1ccc(-n2ncc3c(NCC(C)NS(=O)(=O)c4c(C)cc(C)cc4C)cccc32)cc1F.
What is the InChIKey of N-[1-[[1-(3-fluoro-4-methoxyphenyl)indazol-4-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is WPKWPXMVODXVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O3S/c1-16-11-17(2)26(18(3)12-16)35(32,33)30-19(4)14-28-23-7-6-8-24-21(23)15-29-31(24)20-9-10-25(34-5)22(27)13-20/h6-13,15,19,28,30H,14H2,1-5H3.
What are the key properties of N-[1-[[1-(3-fluoro-4-methoxyphenyl)indazol-4-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
N-[1-[[1-(3-fluoro-4-methoxyphenyl)indazol-4-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 496.61 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[1-(3-fluoro-4-methoxyphenyl)indazol-4-yl]amino]propan-2-yl]-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 16665373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).