N-tert-butyl-2-[4-[[4-butyl-2-cyclohexyl-1-(5-ethoxypyrimidin-2-yl)-6-oxopyrimidin-5-yl]methyl]phenyl]benzenesulfonamide

C37H47N5O4S — CID 68753805

IUPACN-tert-butyl-2-[4-[[4-butyl-2-cyclohexyl-1-(5-ethoxypyrimidin-2-yl)-6-oxopyrimidin-5-yl]methyl]phenyl]benzenesulfonamide
SMILESCCCCc1nc(C2CCCCC2)n(-c2ncc(OCC)cn2)c(=O)c1Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)(C)C)cc1
InChIInChI=1S/C37H47N5O4S/c1-6-8-17-32-31(23-26-19-21-27(22-20-26)30-16-12-13-18-33(30)47(44,45)41-37(3,4)5)35(43)42(34(40-32)28-14-10-9-11-15-28)36-38-24-29(25-39-36)46-7-2/h12-13,16,18-22,24-25,28,41H,6-11,14-15,17,23H2,1-5H3
InChIKeyLGDCMIUYWWTQOQ-UHFFFAOYSA-N
MW657.88 g/mol
LogP7.15
Rot. Bonds12

About N-tert-butyl-2-[4-[[4-butyl-2-cyclohexyl-1-(5-ethoxypyrimidin-2-yl)-6-oxopyrimidin-5-yl]methyl]phenyl]benzenesulfonamide

N-tert-butyl-2-[4-[[4-butyl-2-cyclohexyl-1-(5-ethoxypyrimidin-2-yl)-6-oxopyrimidin-5-yl]methyl]phenyl]benzenesulfonamide (PubChem CID 68753805) has the molecular formula C37H47N5O4S and a molecular weight of 657.88 g/mol. Its IUPAC name is N-tert-butyl-2-[4-[[4-butyl-2-cyclohexyl-1-(5-ethoxypyrimidin-2-yl)-6-oxopyrimidin-5-yl]methyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-[[4-butyl-2-cyclohexyl-1-(5-ethoxypyrimidin-2-yl)-6-oxopyrimidin-5-yl]methyl]phenyl]benzenesulfonamide
PubChem CID68753805
Molecular FormulaC37H47N5O4S
Molecular Weight657.88 g/mol
Exact Mass657.33
IUPAC NameN-tert-butyl-2-[4-[[4-butyl-2-cyclohexyl-1-(5-ethoxypyrimidin-2-yl)-6-oxopyrimidin-5-yl]methyl]phenyl]benzenesulfonamide
SMILESCCCCc1nc(C2CCCCC2)n(-c2ncc(OCC)cn2)c(=O)c1Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)(C)C)cc1
InChIInChI=1S/C37H47N5O4S/c1-6-8-17-32-31(23-26-19-21-27(22-20-26)30-16-12-13-18-33(30)47(44,45)41-37(3,4)5)35(43)42(34(40-32)28-14-10-9-11-15-28)36-38-24-29(25-39-36)46-7-2/h12-13,16,18-22,24-25,28,41H,6-11,14-15,17,23H2,1-5H3
InChIKeyLGDCMIUYWWTQOQ-UHFFFAOYSA-N
XLogP7.15
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.88
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-[[4-butyl-2-cyclohexyl-1-(5-ethoxypyrimidin-2-yl)-6-oxopyrimidin-5-yl]methyl]phenyl]benzenesulfonamide?
The IUPAC name of N-tert-butyl-2-[4-[[4-butyl-2-cyclohexyl-1-(5-ethoxypyrimidin-2-yl)-6-oxopyrimidin-5-yl]methyl]phenyl]benzenesulfonamide (CID 68753805) is N-tert-butyl-2-[4-[[4-butyl-2-cyclohexyl-1-(5-ethoxypyrimidin-2-yl)-6-oxopyrimidin-5-yl]methyl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-2-[4-[[4-butyl-2-cyclohexyl-1-(5-ethoxypyrimidin-2-yl)-6-oxopyrimidin-5-yl]methyl]phenyl]benzenesulfonamide?
The canonical SMILES for N-tert-butyl-2-[4-[[4-butyl-2-cyclohexyl-1-(5-ethoxypyrimidin-2-yl)-6-oxopyrimidin-5-yl]methyl]phenyl]benzenesulfonamide is CCCCc1nc(C2CCCCC2)n(-c2ncc(OCC)cn2)c(=O)c1Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)(C)C)cc1.
What is the InChIKey of N-tert-butyl-2-[4-[[4-butyl-2-cyclohexyl-1-(5-ethoxypyrimidin-2-yl)-6-oxopyrimidin-5-yl]methyl]phenyl]benzenesulfonamide?
The InChIKey is LGDCMIUYWWTQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N5O4S/c1-6-8-17-32-31(23-26-19-21-27(22-20-26)30-16-12-13-18-33(30)47(44,45)41-37(3,4)5)35(43)42(34(40-32)28-14-10-9-11-15-28)36-38-24-29(25-39-36)46-7-2/h12-13,16,18-22,24-25,28,41H,6-11,14-15,17,23H2,1-5H3.
What are the key properties of N-tert-butyl-2-[4-[[4-butyl-2-cyclohexyl-1-(5-ethoxypyrimidin-2-yl)-6-oxopyrimidin-5-yl]methyl]phenyl]benzenesulfonamide?
N-tert-butyl-2-[4-[[4-butyl-2-cyclohexyl-1-(5-ethoxypyrimidin-2-yl)-6-oxopyrimidin-5-yl]methyl]phenyl]benzenesulfonamide has a molecular weight of 657.88 g/mol, XLogP of 7.15, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-[[4-butyl-2-cyclohexyl-1-(5-ethoxypyrimidin-2-yl)-6-oxopyrimidin-5-yl]methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 68753805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).