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

C27H29FN6O4S — CID 21097182

IUPACN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-fluoro-4-methyl-5-(4-pyridin-3-yltriazol-1-yl)benzamide
SMILESCOc1c(NC(=O)c2cc(F)c(C)c(-n3cc(-c4cccnc4)nn3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C27H29FN6O4S/c1-16-20(28)10-18(11-24(16)34-15-23(31-33-34)17-8-7-9-29-14-17)26(35)30-21-12-19(27(2,3)4)13-22(25(21)38-5)32-39(6,36)37/h7-15,32H,1-6H3,(H,30,35)
InChIKeyGKAXROBPEWWJDO-UHFFFAOYSA-N
MW552.63 g/mol
LogP4.71
Rot. Bonds7

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

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-fluoro-4-methyl-5-(4-pyridin-3-yltriazol-1-yl)benzamide (PubChem CID 21097182) has the molecular formula C27H29FN6O4S and a molecular weight of 552.63 g/mol. Its IUPAC name is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-fluoro-4-methyl-5-(4-pyridin-3-yltriazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-fluoro-4-methyl-5-(4-pyridin-3-yltriazol-1-yl)benzamide
PubChem CID21097182
Molecular FormulaC27H29FN6O4S
Molecular Weight552.63 g/mol
Exact Mass552.20
IUPAC NameN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-fluoro-4-methyl-5-(4-pyridin-3-yltriazol-1-yl)benzamide
SMILESCOc1c(NC(=O)c2cc(F)c(C)c(-n3cc(-c4cccnc4)nn3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C27H29FN6O4S/c1-16-20(28)10-18(11-24(16)34-15-23(31-33-34)17-8-7-9-29-14-17)26(35)30-21-12-19(27(2,3)4)13-22(25(21)38-5)32-39(6,36)37/h7-15,32H,1-6H3,(H,30,35)
InChIKeyGKAXROBPEWWJDO-UHFFFAOYSA-N
XLogP4.71
TPSA128.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.63
LogP ≤ 54.71
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]-3-fluoro-4-methyl-5-(4-pyridin-3-yltriazol-1-yl)benzamide?
The IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-fluoro-4-methyl-5-(4-pyridin-3-yltriazol-1-yl)benzamide (CID 21097182) is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-fluoro-4-methyl-5-(4-pyridin-3-yltriazol-1-yl)benzamide.
What is the SMILES notation for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-fluoro-4-methyl-5-(4-pyridin-3-yltriazol-1-yl)benzamide?
The canonical SMILES for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-fluoro-4-methyl-5-(4-pyridin-3-yltriazol-1-yl)benzamide is COc1c(NC(=O)c2cc(F)c(C)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]-3-fluoro-4-methyl-5-(4-pyridin-3-yltriazol-1-yl)benzamide?
The InChIKey is GKAXROBPEWWJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O4S/c1-16-20(28)10-18(11-24(16)34-15-23(31-33-34)17-8-7-9-29-14-17)26(35)30-21-12-19(27(2,3)4)13-22(25(21)38-5)32-39(6,36)37/h7-15,32H,1-6H3,(H,30,35).
What are the key properties of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-fluoro-4-methyl-5-(4-pyridin-3-yltriazol-1-yl)benzamide?
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-fluoro-4-methyl-5-(4-pyridin-3-yltriazol-1-yl)benzamide has a molecular weight of 552.63 g/mol, XLogP of 4.71, 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]-3-fluoro-4-methyl-5-(4-pyridin-3-yltriazol-1-yl)benzamide is sourced from PubChem (CID 21097182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).