N-(4,4-difluorocyclohexyl)-2-[(3R)-1,1-dioxothian-3-yl]-N-methylacetamide

C14H23F2NO3S — CID 164629458

IUPACN-(4,4-difluorocyclohexyl)-2-[(3R)-1,1-dioxothian-3-yl]-N-methylacetamide
SMILESCN(C(=O)C[C@H]1CCCS(=O)(=O)C1)C1CCC(F)(F)CC1
InChIInChI=1S/C14H23F2NO3S/c1-17(12-4-6-14(15,16)7-5-12)13(18)9-11-3-2-8-21(19,20)10-11/h11-12H,2-10H2,1H3/t11-/m1/s1
InChIKeyHXOSQARXDHDJNV-LLVKDONJSA-N
MW323.41 g/mol
LogP2.24
Rot. Bonds3

About N-(4,4-difluorocyclohexyl)-2-[(3R)-1,1-dioxothian-3-yl]-N-methylacetamide

N-(4,4-difluorocyclohexyl)-2-[(3R)-1,1-dioxothian-3-yl]-N-methylacetamide (PubChem CID 164629458) has the molecular formula C14H23F2NO3S and a molecular weight of 323.41 g/mol. Its IUPAC name is N-(4,4-difluorocyclohexyl)-2-[(3R)-1,1-dioxothian-3-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-(4,4-difluorocyclohexyl)-2-[(3R)-1,1-dioxothian-3-yl]-N-methylacetamide
PubChem CID164629458
Molecular FormulaC14H23F2NO3S
Molecular Weight323.41 g/mol
Exact Mass323.14
IUPAC NameN-(4,4-difluorocyclohexyl)-2-[(3R)-1,1-dioxothian-3-yl]-N-methylacetamide
SMILESCN(C(=O)C[C@H]1CCCS(=O)(=O)C1)C1CCC(F)(F)CC1
InChIInChI=1S/C14H23F2NO3S/c1-17(12-4-6-14(15,16)7-5-12)13(18)9-11-3-2-8-21(19,20)10-11/h11-12H,2-10H2,1H3/t11-/m1/s1
InChIKeyHXOSQARXDHDJNV-LLVKDONJSA-N
XLogP2.24
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,1-dioxothiolan-3-yl)-N-methyl-N-piperidin-4-ylacetamide
CID 43649177
2-(1,1-dioxothiolan-3-yl)-N-(2-hydroxycyclohexyl)-N-methylacetamide
CID 102634378
2-(1,1-dioxothiolan-3-yl)-N-(2-hydroxypropyl)-N-methylacetamide
CID 62332937
N-(2,5-dioxopyrrolidin-3-yl)-2-(1,1-dioxothian-3-yl)-N-ethylacetamide
CID 128514047
N-butan-2-yl-2-(1,1-dioxothian-3-yl)acetamide
CID 110848491
N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108949171
2-(azetidin-3-yl)-N-cyclobutyl-N-methylacetamide
CID 115739566
N-cyclopropyl-N-methyl-2-[4-(trifluoromethyl)cyclohexyl]acetamide
CID 75502533
2-cyclobutyl-N-[4-(2-hydroxyethyl)cyclohexyl]-N-methylacetamide
CID 116817264
N-cyclopropyl-N-methyl-2-[(1-methylcyclopentyl)amino]acetamide
CID 61488914
N-[(1,1-dioxothian-3-yl)methyl]propanamide
CID 138722362
N-(1,1-dioxothiolan-3-yl)-N,3-dimethylbutanamide
CID 3450541

Frequently Asked Questions

What is the IUPAC name of N-(4,4-difluorocyclohexyl)-2-[(3R)-1,1-dioxothian-3-yl]-N-methylacetamide?
The IUPAC name of N-(4,4-difluorocyclohexyl)-2-[(3R)-1,1-dioxothian-3-yl]-N-methylacetamide (CID 164629458) is N-(4,4-difluorocyclohexyl)-2-[(3R)-1,1-dioxothian-3-yl]-N-methylacetamide.
What is the SMILES notation for N-(4,4-difluorocyclohexyl)-2-[(3R)-1,1-dioxothian-3-yl]-N-methylacetamide?
The canonical SMILES for N-(4,4-difluorocyclohexyl)-2-[(3R)-1,1-dioxothian-3-yl]-N-methylacetamide is CN(C(=O)C[C@H]1CCCS(=O)(=O)C1)C1CCC(F)(F)CC1.
What is the InChIKey of N-(4,4-difluorocyclohexyl)-2-[(3R)-1,1-dioxothian-3-yl]-N-methylacetamide?
The InChIKey is HXOSQARXDHDJNV-LLVKDONJSA-N. The full InChI is InChI=1S/C14H23F2NO3S/c1-17(12-4-6-14(15,16)7-5-12)13(18)9-11-3-2-8-21(19,20)10-11/h11-12H,2-10H2,1H3/t11-/m1/s1.
What are the key properties of N-(4,4-difluorocyclohexyl)-2-[(3R)-1,1-dioxothian-3-yl]-N-methylacetamide?
N-(4,4-difluorocyclohexyl)-2-[(3R)-1,1-dioxothian-3-yl]-N-methylacetamide has a molecular weight of 323.41 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-difluorocyclohexyl)-2-[(3R)-1,1-dioxothian-3-yl]-N-methylacetamide is sourced from PubChem (CID 164629458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).