N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]acetamide

C30H39N3O6S — CID 11421730

IUPACN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]acetamide
SMILESCOc1c(NC(=O)Cc2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C30H39N3O6S/c1-30(2,3)22-19-25(29(37-4)26(20-22)32-40(5,35)36)31-28(34)18-21-10-11-27(24-9-7-6-8-23(21)24)39-17-14-33-12-15-38-16-13-33/h6-11,19-20,32H,12-18H2,1-5H3,(H,31,34)
InChIKeyJLCFXFHQOHKZNK-UHFFFAOYSA-N
MW569.72 g/mol
LogP4.41
Rot. Bonds10

About N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]acetamide

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]acetamide (PubChem CID 11421730) has the molecular formula C30H39N3O6S and a molecular weight of 569.72 g/mol. Its IUPAC name is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]acetamide.

Molecular Properties

Compound NameN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]acetamide
PubChem CID11421730
Molecular FormulaC30H39N3O6S
Molecular Weight569.72 g/mol
Exact Mass569.26
IUPAC NameN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]acetamide
SMILESCOc1c(NC(=O)Cc2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C30H39N3O6S/c1-30(2,3)22-19-25(29(37-4)26(20-22)32-40(5,35)36)31-28(34)18-21-10-11-27(24-9-7-6-8-23(21)24)39-17-14-33-12-15-38-16-13-33/h6-11,19-20,32H,12-18H2,1-5H3,(H,31,34)
InChIKeyJLCFXFHQOHKZNK-UHFFFAOYSA-N
XLogP4.41
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.72
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]acetamide?
The IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]acetamide (CID 11421730) is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]acetamide.
What is the SMILES notation for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]acetamide?
The canonical SMILES for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]acetamide is COc1c(NC(=O)Cc2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O.
What is the InChIKey of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]acetamide?
The InChIKey is JLCFXFHQOHKZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O6S/c1-30(2,3)22-19-25(29(37-4)26(20-22)32-40(5,35)36)31-28(34)18-21-10-11-27(24-9-7-6-8-23(21)24)39-17-14-33-12-15-38-16-13-33/h6-11,19-20,32H,12-18H2,1-5H3,(H,31,34).
What are the key properties of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]acetamide?
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]acetamide has a molecular weight of 569.72 g/mol, XLogP of 4.41, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]acetamide is sourced from PubChem (CID 11421730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).