N-[[4-(2,2-difluoroethyl)-1-propan-2-ylpiperazin-2-yl]methyl]-N-(2-methylbutan-2-yl)methanesulfonamide

C16H33F2N3O2S — CID 89118503

IUPACN-[[4-(2,2-difluoroethyl)-1-propan-2-ylpiperazin-2-yl]methyl]-N-(2-methylbutan-2-yl)methanesulfonamide
SMILESCCC(C)(C)N(CC1CN(CC(F)F)CCN1C(C)C)S(C)(=O)=O
InChIInChI=1S/C16H33F2N3O2S/c1-7-16(4,5)21(24(6,22)23)11-14-10-19(12-15(17)18)8-9-20(14)13(2)3/h13-15H,7-12H2,1-6H3
InChIKeyOCIHWRZIKAKGJE-UHFFFAOYSA-N
MW369.52 g/mol
LogP2.10
Rot. Bonds8

About N-[[4-(2,2-difluoroethyl)-1-propan-2-ylpiperazin-2-yl]methyl]-N-(2-methylbutan-2-yl)methanesulfonamide

N-[[4-(2,2-difluoroethyl)-1-propan-2-ylpiperazin-2-yl]methyl]-N-(2-methylbutan-2-yl)methanesulfonamide (PubChem CID 89118503) has the molecular formula C16H33F2N3O2S and a molecular weight of 369.52 g/mol. Its IUPAC name is N-[[4-(2,2-difluoroethyl)-1-propan-2-ylpiperazin-2-yl]methyl]-N-(2-methylbutan-2-yl)methanesulfonamide.

Molecular Properties

Compound NameN-[[4-(2,2-difluoroethyl)-1-propan-2-ylpiperazin-2-yl]methyl]-N-(2-methylbutan-2-yl)methanesulfonamide
PubChem CID89118503
Molecular FormulaC16H33F2N3O2S
Molecular Weight369.52 g/mol
Exact Mass369.23
IUPAC NameN-[[4-(2,2-difluoroethyl)-1-propan-2-ylpiperazin-2-yl]methyl]-N-(2-methylbutan-2-yl)methanesulfonamide
SMILESCCC(C)(C)N(CC1CN(CC(F)F)CCN1C(C)C)S(C)(=O)=O
InChIInChI=1S/C16H33F2N3O2S/c1-7-16(4,5)21(24(6,22)23)11-14-10-19(12-15(17)18)8-9-20(14)13(2)3/h13-15H,7-12H2,1-6H3
InChIKeyOCIHWRZIKAKGJE-UHFFFAOYSA-N
XLogP2.10
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.52
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,2-difluoroethyl)-1-propan-2-ylpiperazin-2-yl]methyl]-N-(2-methylbutan-2-yl)methanesulfonamide?
The IUPAC name of N-[[4-(2,2-difluoroethyl)-1-propan-2-ylpiperazin-2-yl]methyl]-N-(2-methylbutan-2-yl)methanesulfonamide (CID 89118503) is N-[[4-(2,2-difluoroethyl)-1-propan-2-ylpiperazin-2-yl]methyl]-N-(2-methylbutan-2-yl)methanesulfonamide.
What is the SMILES notation for N-[[4-(2,2-difluoroethyl)-1-propan-2-ylpiperazin-2-yl]methyl]-N-(2-methylbutan-2-yl)methanesulfonamide?
The canonical SMILES for N-[[4-(2,2-difluoroethyl)-1-propan-2-ylpiperazin-2-yl]methyl]-N-(2-methylbutan-2-yl)methanesulfonamide is CCC(C)(C)N(CC1CN(CC(F)F)CCN1C(C)C)S(C)(=O)=O.
What is the InChIKey of N-[[4-(2,2-difluoroethyl)-1-propan-2-ylpiperazin-2-yl]methyl]-N-(2-methylbutan-2-yl)methanesulfonamide?
The InChIKey is OCIHWRZIKAKGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33F2N3O2S/c1-7-16(4,5)21(24(6,22)23)11-14-10-19(12-15(17)18)8-9-20(14)13(2)3/h13-15H,7-12H2,1-6H3.
What are the key properties of N-[[4-(2,2-difluoroethyl)-1-propan-2-ylpiperazin-2-yl]methyl]-N-(2-methylbutan-2-yl)methanesulfonamide?
N-[[4-(2,2-difluoroethyl)-1-propan-2-ylpiperazin-2-yl]methyl]-N-(2-methylbutan-2-yl)methanesulfonamide has a molecular weight of 369.52 g/mol, XLogP of 2.10, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,2-difluoroethyl)-1-propan-2-ylpiperazin-2-yl]methyl]-N-(2-methylbutan-2-yl)methanesulfonamide is sourced from PubChem (CID 89118503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).