N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-1,1-dioxothiolane-3-sulfonamide

C13H25NO5S2 — CID 65121394

IUPACN-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-1,1-dioxothiolane-3-sulfonamide
SMILESCC1(C)CCC(O)(CNS(=O)(=O)C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C13H25NO5S2/c1-12(2)4-6-13(15,7-5-12)10-14-21(18,19)11-3-8-20(16,17)9-11/h11,14-15H,3-10H2,1-2H3
InChIKeyLVCXBHOKOUBKEA-UHFFFAOYSA-N
MW339.48 g/mol
LogP0.42
Rot. Bonds4

About N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-1,1-dioxothiolane-3-sulfonamide

N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-1,1-dioxothiolane-3-sulfonamide (PubChem CID 65121394) has the molecular formula C13H25NO5S2 and a molecular weight of 339.48 g/mol. Its IUPAC name is N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-1,1-dioxothiolane-3-sulfonamide.

Molecular Properties

Compound NameN-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-1,1-dioxothiolane-3-sulfonamide
PubChem CID65121394
Molecular FormulaC13H25NO5S2
Molecular Weight339.48 g/mol
Exact Mass339.12
IUPAC NameN-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-1,1-dioxothiolane-3-sulfonamide
SMILESCC1(C)CCC(O)(CNS(=O)(=O)C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C13H25NO5S2/c1-12(2)4-6-13(15,7-5-12)10-14-21(18,19)11-3-8-20(16,17)9-11/h11,14-15H,3-10H2,1-2H3
InChIKeyLVCXBHOKOUBKEA-UHFFFAOYSA-N
XLogP0.42
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1-hydroxycyclopentyl)methyl]-1,1-dioxothiolane-3-sulfonamide
CID 65113372
1-[[(1,1-dioxothiolan-3-yl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid
CID 113312092
N-[(2S)-2-hydroxypropyl]-1,1-dioxothiolane-3-sulfonamide
CID 83058487
1,1-dioxo-N-[(1-piperidin-1-ylcyclopentyl)methyl]thiolane-3-sulfonamide
CID 131949970
N-[2-(methylamino)ethyl]-1,1-dioxothiolane-3-sulfonamide
CID 62659118
methyl 2-[(1,1-dioxothiolan-3-yl)sulfonylamino]acetate
CID 43624219
N-[2-(2-hydroxypropylamino)ethyl]-1,1-dioxothiolane-3-sulfonamide
CID 113430482
(3S)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-1,1-dioxothiolane-3-sulfonamide
CID 51415857
N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-1,1-dioxothiolane-3-sulfonamide
CID 106144171
3-[(1,1-dioxothiolan-3-yl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 66173824
N-(3-methoxypropyl)-1,1-dioxothiolane-3-sulfonamide
CID 43827633
4-[(1,1-dioxothiolan-3-yl)sulfonylamino]-3-hydroxy-3-methylbutanoic acid
CID 66003745

Frequently Asked Questions

What is the IUPAC name of N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-1,1-dioxothiolane-3-sulfonamide?
The IUPAC name of N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-1,1-dioxothiolane-3-sulfonamide (CID 65121394) is N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-1,1-dioxothiolane-3-sulfonamide.
What is the SMILES notation for N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-1,1-dioxothiolane-3-sulfonamide?
The canonical SMILES for N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-1,1-dioxothiolane-3-sulfonamide is CC1(C)CCC(O)(CNS(=O)(=O)C2CCS(=O)(=O)C2)CC1.
What is the InChIKey of N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-1,1-dioxothiolane-3-sulfonamide?
The InChIKey is LVCXBHOKOUBKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO5S2/c1-12(2)4-6-13(15,7-5-12)10-14-21(18,19)11-3-8-20(16,17)9-11/h11,14-15H,3-10H2,1-2H3.
What are the key properties of N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-1,1-dioxothiolane-3-sulfonamide?
N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-1,1-dioxothiolane-3-sulfonamide has a molecular weight of 339.48 g/mol, XLogP of 0.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-1,1-dioxothiolane-3-sulfonamide is sourced from PubChem (CID 65121394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).