N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-fluoro-3-(4-pyridin-3-yltriazol-1-yl)benzamide

C26H27FN6O4S — CID 21097184

IUPACN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-fluoro-3-(4-pyridin-3-yltriazol-1-yl)benzamide
SMILESCOc1c(NC(=O)c2ccc(F)c(-n3cc(-c4cccnc4)nn3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C26H27FN6O4S/c1-26(2,3)18-12-20(24(37-4)21(13-18)31-38(5,35)36)29-25(34)16-8-9-19(27)23(11-16)33-15-22(30-32-33)17-7-6-10-28-14-17/h6-15,31H,1-5H3,(H,29,34)
InChIKeyAFPCWSNXFFZCEX-UHFFFAOYSA-N
MW538.61 g/mol
LogP4.40
Rot. Bonds7

About N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-fluoro-3-(4-pyridin-3-yltriazol-1-yl)benzamide

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-fluoro-3-(4-pyridin-3-yltriazol-1-yl)benzamide (PubChem CID 21097184) has the molecular formula C26H27FN6O4S and a molecular weight of 538.61 g/mol. Its IUPAC name is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-fluoro-3-(4-pyridin-3-yltriazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-fluoro-3-(4-pyridin-3-yltriazol-1-yl)benzamide
PubChem CID21097184
Molecular FormulaC26H27FN6O4S
Molecular Weight538.61 g/mol
Exact Mass538.18
IUPAC NameN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-fluoro-3-(4-pyridin-3-yltriazol-1-yl)benzamide
SMILESCOc1c(NC(=O)c2ccc(F)c(-n3cc(-c4cccnc4)nn3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C26H27FN6O4S/c1-26(2,3)18-12-20(24(37-4)21(13-18)31-38(5,35)36)29-25(34)16-8-9-19(27)23(11-16)33-15-22(30-32-33)17-7-6-10-28-14-17/h6-15,31H,1-5H3,(H,29,34)
InChIKeyAFPCWSNXFFZCEX-UHFFFAOYSA-N
XLogP4.40
TPSA128.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.61
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-fluoro-3-(4-pyridin-3-yltriazol-1-yl)benzamide?
The IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-fluoro-3-(4-pyridin-3-yltriazol-1-yl)benzamide (CID 21097184) is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-fluoro-3-(4-pyridin-3-yltriazol-1-yl)benzamide.
What is the SMILES notation for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-fluoro-3-(4-pyridin-3-yltriazol-1-yl)benzamide?
The canonical SMILES for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-fluoro-3-(4-pyridin-3-yltriazol-1-yl)benzamide is COc1c(NC(=O)c2ccc(F)c(-n3cc(-c4cccnc4)nn3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O.
What is the InChIKey of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-fluoro-3-(4-pyridin-3-yltriazol-1-yl)benzamide?
The InChIKey is AFPCWSNXFFZCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O4S/c1-26(2,3)18-12-20(24(37-4)21(13-18)31-38(5,35)36)29-25(34)16-8-9-19(27)23(11-16)33-15-22(30-32-33)17-7-6-10-28-14-17/h6-15,31H,1-5H3,(H,29,34).
What are the key properties of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-fluoro-3-(4-pyridin-3-yltriazol-1-yl)benzamide?
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-fluoro-3-(4-pyridin-3-yltriazol-1-yl)benzamide has a molecular weight of 538.61 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-fluoro-3-(4-pyridin-3-yltriazol-1-yl)benzamide is sourced from PubChem (CID 21097184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).