N-[4-[[4-[7-(3-methylsulfonylpropoxy)-1,2-benzoxazol-3-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide

C22H29N5O6S2 — CID 59743371

IUPACN-[4-[[4-[7-(3-methylsulfonylpropoxy)-1,2-benzoxazol-3-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide
SMILESCS(=O)(=O)CCCOc1cccc2c(-c3ccnc(NC4CCC(NS(C)(=O)=O)CC4)n3)noc12
InChIInChI=1S/C22H29N5O6S2/c1-34(28,29)14-4-13-32-19-6-3-5-17-20(26-33-21(17)19)18-11-12-23-22(25-18)24-15-7-9-16(10-8-15)27-35(2,30)31/h3,5-6,11-12,15-16,27H,4,7-10,13-14H2,1-2H3,(H,23,24,25)
InChIKeyYAGFREQNWABDCA-UHFFFAOYSA-N
MW523.64 g/mol
LogP2.37
Rot. Bonds10

About N-[4-[[4-[7-(3-methylsulfonylpropoxy)-1,2-benzoxazol-3-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide

N-[4-[[4-[7-(3-methylsulfonylpropoxy)-1,2-benzoxazol-3-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide (PubChem CID 59743371) has the molecular formula C22H29N5O6S2 and a molecular weight of 523.64 g/mol. Its IUPAC name is N-[4-[[4-[7-(3-methylsulfonylpropoxy)-1,2-benzoxazol-3-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[4-[7-(3-methylsulfonylpropoxy)-1,2-benzoxazol-3-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide
PubChem CID59743371
Molecular FormulaC22H29N5O6S2
Molecular Weight523.64 g/mol
Exact Mass523.16
IUPAC NameN-[4-[[4-[7-(3-methylsulfonylpropoxy)-1,2-benzoxazol-3-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide
SMILESCS(=O)(=O)CCCOc1cccc2c(-c3ccnc(NC4CCC(NS(C)(=O)=O)CC4)n3)noc12
InChIInChI=1S/C22H29N5O6S2/c1-34(28,29)14-4-13-32-19-6-3-5-17-20(26-33-21(17)19)18-11-12-23-22(25-18)24-15-7-9-16(10-8-15)27-35(2,30)31/h3,5-6,11-12,15-16,27H,4,7-10,13-14H2,1-2H3,(H,23,24,25)
InChIKeyYAGFREQNWABDCA-UHFFFAOYSA-N
XLogP2.37
TPSA153.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.64
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[7-(3-methylsulfonylpropoxy)-1,2-benzoxazol-3-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide?
The IUPAC name of N-[4-[[4-[7-(3-methylsulfonylpropoxy)-1,2-benzoxazol-3-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide (CID 59743371) is N-[4-[[4-[7-(3-methylsulfonylpropoxy)-1,2-benzoxazol-3-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide.
What is the SMILES notation for N-[4-[[4-[7-(3-methylsulfonylpropoxy)-1,2-benzoxazol-3-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide?
The canonical SMILES for N-[4-[[4-[7-(3-methylsulfonylpropoxy)-1,2-benzoxazol-3-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide is CS(=O)(=O)CCCOc1cccc2c(-c3ccnc(NC4CCC(NS(C)(=O)=O)CC4)n3)noc12.
What is the InChIKey of N-[4-[[4-[7-(3-methylsulfonylpropoxy)-1,2-benzoxazol-3-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide?
The InChIKey is YAGFREQNWABDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O6S2/c1-34(28,29)14-4-13-32-19-6-3-5-17-20(26-33-21(17)19)18-11-12-23-22(25-18)24-15-7-9-16(10-8-15)27-35(2,30)31/h3,5-6,11-12,15-16,27H,4,7-10,13-14H2,1-2H3,(H,23,24,25).
What are the key properties of N-[4-[[4-[7-(3-methylsulfonylpropoxy)-1,2-benzoxazol-3-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide?
N-[4-[[4-[7-(3-methylsulfonylpropoxy)-1,2-benzoxazol-3-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide has a molecular weight of 523.64 g/mol, XLogP of 2.37, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[7-(3-methylsulfonylpropoxy)-1,2-benzoxazol-3-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide is sourced from PubChem (CID 59743371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).