N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[[[5-[(1R)-1-imidazol-1-ylethyl]-2,6-dimethylpyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide

C32H37N7O4S — CID 69039498

IUPACN-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[[[5-[(1R)-1-imidazol-1-ylethyl]-2,6-dimethylpyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide
SMILESCCOCc1cc(CNc2nc(C)nc(C)c2[C@@H](C)n2ccnc2)ccc1-c1ccccc1S(=O)(=O)Nc1noc(C)c1C
InChIInChI=1S/C32H37N7O4S/c1-7-42-18-26-16-25(17-34-32-30(21(3)35-24(6)36-32)22(4)39-15-14-33-19-39)12-13-27(26)28-10-8-9-11-29(28)44(40,41)38-31-20(2)23(5)43-37-31/h8-16,19,22H,7,17-18H2,1-6H3,(H,37,38)(H,34,35,36)/t22-/m1/s1
InChIKeyZUWWXCNGGGRQMQ-JOCHJYFZSA-N
MW615.76 g/mol
LogP6.12
Rot. Bonds12

About N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[[[5-[(1R)-1-imidazol-1-ylethyl]-2,6-dimethylpyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide

N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[[[5-[(1R)-1-imidazol-1-ylethyl]-2,6-dimethylpyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide (PubChem CID 69039498) has the molecular formula C32H37N7O4S and a molecular weight of 615.76 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[[[5-[(1R)-1-imidazol-1-ylethyl]-2,6-dimethylpyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[[[5-[(1R)-1-imidazol-1-ylethyl]-2,6-dimethylpyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide
PubChem CID69039498
Molecular FormulaC32H37N7O4S
Molecular Weight615.76 g/mol
Exact Mass615.26
IUPAC NameN-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[[[5-[(1R)-1-imidazol-1-ylethyl]-2,6-dimethylpyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide
SMILESCCOCc1cc(CNc2nc(C)nc(C)c2[C@@H](C)n2ccnc2)ccc1-c1ccccc1S(=O)(=O)Nc1noc(C)c1C
InChIInChI=1S/C32H37N7O4S/c1-7-42-18-26-16-25(17-34-32-30(21(3)35-24(6)36-32)22(4)39-15-14-33-19-39)12-13-27(26)28-10-8-9-11-29(28)44(40,41)38-31-20(2)23(5)43-37-31/h8-16,19,22H,7,17-18H2,1-6H3,(H,37,38)(H,34,35,36)/t22-/m1/s1
InChIKeyZUWWXCNGGGRQMQ-JOCHJYFZSA-N
XLogP6.12
TPSA137.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.76
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[[[5-[(1R)-1-imidazol-1-ylethyl]-2,6-dimethylpyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[[[5-[(1R)-1-imidazol-1-ylethyl]-2,6-dimethylpyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide?
The IUPAC name of N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[[[5-[(1R)-1-imidazol-1-ylethyl]-2,6-dimethylpyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide (CID 69039498) is N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[[[5-[(1R)-1-imidazol-1-ylethyl]-2,6-dimethylpyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[[[5-[(1R)-1-imidazol-1-ylethyl]-2,6-dimethylpyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide?
The canonical SMILES for N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[[[5-[(1R)-1-imidazol-1-ylethyl]-2,6-dimethylpyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide is CCOCc1cc(CNc2nc(C)nc(C)c2[C@@H](C)n2ccnc2)ccc1-c1ccccc1S(=O)(=O)Nc1noc(C)c1C.
What is the InChIKey of N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[[[5-[(1R)-1-imidazol-1-ylethyl]-2,6-dimethylpyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide?
The InChIKey is ZUWWXCNGGGRQMQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C32H37N7O4S/c1-7-42-18-26-16-25(17-34-32-30(21(3)35-24(6)36-32)22(4)39-15-14-33-19-39)12-13-27(26)28-10-8-9-11-29(28)44(40,41)38-31-20(2)23(5)43-37-31/h8-16,19,22H,7,17-18H2,1-6H3,(H,37,38)(H,34,35,36)/t22-/m1/s1.
What are the key properties of N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[[[5-[(1R)-1-imidazol-1-ylethyl]-2,6-dimethylpyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide?
N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[[[5-[(1R)-1-imidazol-1-ylethyl]-2,6-dimethylpyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide has a molecular weight of 615.76 g/mol, XLogP of 6.12, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[[[5-[(1R)-1-imidazol-1-ylethyl]-2,6-dimethylpyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 69039498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).