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

C31H40N4O5S — CID 46181059

IUPACN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[[2-(piperidin-4-ylmethyl)-4-pyridinyl]oxy]benzamide
SMILESCOc1c(NC(=O)c2ccc(C)c(Oc3ccnc(CC4CCNCC4)c3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C31H40N4O5S/c1-20-7-8-22(16-28(20)40-25-11-14-33-24(19-25)15-21-9-12-32-13-10-21)30(36)34-26-17-23(31(2,3)4)18-27(29(26)39-5)35-41(6,37)38/h7-8,11,14,16-19,21,32,35H,9-10,12-13,15H2,1-6H3,(H,34,36)
InChIKeyCTSCOAQQSXWADA-UHFFFAOYSA-N
MW580.75 g/mol
LogP5.65
Rot. Bonds9

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

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[[2-(piperidin-4-ylmethyl)-4-pyridinyl]oxy]benzamide (PubChem CID 46181059) has the molecular formula C31H40N4O5S and a molecular weight of 580.75 g/mol. Its IUPAC name is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[[2-(piperidin-4-ylmethyl)-4-pyridinyl]oxy]benzamide.

Molecular Properties

Compound NameN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[[2-(piperidin-4-ylmethyl)-4-pyridinyl]oxy]benzamide
PubChem CID46181059
Molecular FormulaC31H40N4O5S
Molecular Weight580.75 g/mol
Exact Mass580.27
IUPAC NameN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[[2-(piperidin-4-ylmethyl)-4-pyridinyl]oxy]benzamide
SMILESCOc1c(NC(=O)c2ccc(C)c(Oc3ccnc(CC4CCNCC4)c3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C31H40N4O5S/c1-20-7-8-22(16-28(20)40-25-11-14-33-24(19-25)15-21-9-12-32-13-10-21)30(36)34-26-17-23(31(2,3)4)18-27(29(26)39-5)35-41(6,37)38/h7-8,11,14,16-19,21,32,35H,9-10,12-13,15H2,1-6H3,(H,34,36)
InChIKeyCTSCOAQQSXWADA-UHFFFAOYSA-N
XLogP5.65
TPSA118.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.75
LogP ≤ 55.65
H-Bond Donors ≤ 53
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]-4-methyl-3-[[2-(piperidin-4-ylmethyl)-4-pyridinyl]oxy]benzamide?
The IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[[2-(piperidin-4-ylmethyl)-4-pyridinyl]oxy]benzamide (CID 46181059) is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[[2-(piperidin-4-ylmethyl)-4-pyridinyl]oxy]benzamide.
What is the SMILES notation for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[[2-(piperidin-4-ylmethyl)-4-pyridinyl]oxy]benzamide?
The canonical SMILES for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[[2-(piperidin-4-ylmethyl)-4-pyridinyl]oxy]benzamide is COc1c(NC(=O)c2ccc(C)c(Oc3ccnc(CC4CCNCC4)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-(piperidin-4-ylmethyl)-4-pyridinyl]oxy]benzamide?
The InChIKey is CTSCOAQQSXWADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O5S/c1-20-7-8-22(16-28(20)40-25-11-14-33-24(19-25)15-21-9-12-32-13-10-21)30(36)34-26-17-23(31(2,3)4)18-27(29(26)39-5)35-41(6,37)38/h7-8,11,14,16-19,21,32,35H,9-10,12-13,15H2,1-6H3,(H,34,36).
What are the key properties of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[[2-(piperidin-4-ylmethyl)-4-pyridinyl]oxy]benzamide?
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[[2-(piperidin-4-ylmethyl)-4-pyridinyl]oxy]benzamide has a molecular weight of 580.75 g/mol, XLogP of 5.65, 9 rotatable bonds, 3 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]-4-methyl-3-[[2-(piperidin-4-ylmethyl)-4-pyridinyl]oxy]benzamide is sourced from PubChem (CID 46181059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).