N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[[2-(morpholin-4-ylmethyl)-4-pyridinyl]oxy]benzamide

C30H38N4O6S — CID 46181217

IUPACN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[[2-(morpholin-4-ylmethyl)-4-pyridinyl]oxy]benzamide
SMILESCOc1c(NC(=O)c2ccc(C)c(Oc3ccnc(CN4CCOCC4)c3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C30H38N4O6S/c1-20-7-8-21(15-27(20)40-24-9-10-31-23(18-24)19-34-11-13-39-14-12-34)29(35)32-25-16-22(30(2,3)4)17-26(28(25)38-5)33-41(6,36)37/h7-10,15-18,33H,11-14,19H2,1-6H3,(H,32,35)
InChIKeyQQOCYMJOGJTARN-UHFFFAOYSA-N
MW582.72 g/mol
LogP4.94
Rot. Bonds9

About N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[[2-(morpholin-4-ylmethyl)-4-pyridinyl]oxy]benzamide

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[[2-(morpholin-4-ylmethyl)-4-pyridinyl]oxy]benzamide (PubChem CID 46181217) has the molecular formula C30H38N4O6S and a molecular weight of 582.72 g/mol. Its IUPAC name is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[[2-(morpholin-4-ylmethyl)-4-pyridinyl]oxy]benzamide.

Molecular Properties

Compound NameN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[[2-(morpholin-4-ylmethyl)-4-pyridinyl]oxy]benzamide
PubChem CID46181217
Molecular FormulaC30H38N4O6S
Molecular Weight582.72 g/mol
Exact Mass582.25
IUPAC NameN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[[2-(morpholin-4-ylmethyl)-4-pyridinyl]oxy]benzamide
SMILESCOc1c(NC(=O)c2ccc(C)c(Oc3ccnc(CN4CCOCC4)c3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C30H38N4O6S/c1-20-7-8-21(15-27(20)40-24-9-10-31-23(18-24)19-34-11-13-39-14-12-34)29(35)32-25-16-22(30(2,3)4)17-26(28(25)38-5)33-41(6,36)37/h7-10,15-18,33H,11-14,19H2,1-6H3,(H,32,35)
InChIKeyQQOCYMJOGJTARN-UHFFFAOYSA-N
XLogP4.94
TPSA119.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.72
LogP ≤ 54.94
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-methyl-3-[[2-(morpholin-4-ylmethyl)-4-pyridinyl]oxy]benzamide?
The IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[[2-(morpholin-4-ylmethyl)-4-pyridinyl]oxy]benzamide (CID 46181217) is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[[2-(morpholin-4-ylmethyl)-4-pyridinyl]oxy]benzamide.
What is the SMILES notation for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[[2-(morpholin-4-ylmethyl)-4-pyridinyl]oxy]benzamide?
The canonical SMILES for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[[2-(morpholin-4-ylmethyl)-4-pyridinyl]oxy]benzamide is COc1c(NC(=O)c2ccc(C)c(Oc3ccnc(CN4CCOCC4)c3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O.
What is the InChIKey of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[[2-(morpholin-4-ylmethyl)-4-pyridinyl]oxy]benzamide?
The InChIKey is QQOCYMJOGJTARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O6S/c1-20-7-8-21(15-27(20)40-24-9-10-31-23(18-24)19-34-11-13-39-14-12-34)29(35)32-25-16-22(30(2,3)4)17-26(28(25)38-5)33-41(6,36)37/h7-10,15-18,33H,11-14,19H2,1-6H3,(H,32,35).
What are the key properties of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[[2-(morpholin-4-ylmethyl)-4-pyridinyl]oxy]benzamide?
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[[2-(morpholin-4-ylmethyl)-4-pyridinyl]oxy]benzamide has a molecular weight of 582.72 g/mol, XLogP of 4.94, 9 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-methyl-3-[[2-(morpholin-4-ylmethyl)-4-pyridinyl]oxy]benzamide is sourced from PubChem (CID 46181217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).