N-(1-adamantyl)-N-methylsulfonylmethanesulfonamide

C12H21NO4S2 — CID 101058159

IUPACN-(1-adamantyl)-N-methylsulfonylmethanesulfonamide
SMILESCS(=O)(=O)N(C12CC3CC(CC(C3)C1)C2)S(C)(=O)=O
InChIInChI=1S/C12H21NO4S2/c1-18(14,15)13(19(2,16)17)12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11H,3-8H2,1-2H3
InChIKeyROXHQCMVGRERLK-UHFFFAOYSA-N
MW307.44 g/mol
LogP1.18
Rot. Bonds3

About N-(1-adamantyl)-N-methylsulfonylmethanesulfonamide

N-(1-adamantyl)-N-methylsulfonylmethanesulfonamide (PubChem CID 101058159) has the molecular formula C12H21NO4S2 and a molecular weight of 307.44 g/mol. Its IUPAC name is N-(1-adamantyl)-N-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-(1-adamantyl)-N-methylsulfonylmethanesulfonamide
PubChem CID101058159
Molecular FormulaC12H21NO4S2
Molecular Weight307.44 g/mol
Exact Mass307.09
IUPAC NameN-(1-adamantyl)-N-methylsulfonylmethanesulfonamide
SMILESCS(=O)(=O)N(C12CC3CC(CC(C3)C1)C2)S(C)(=O)=O
InChIInChI=1S/C12H21NO4S2/c1-18(14,15)13(19(2,16)17)12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11H,3-8H2,1-2H3
InChIKeyROXHQCMVGRERLK-UHFFFAOYSA-N
XLogP1.18
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-adamantyl)methanesulfonamide
CID 2932031
N-(1-adamantyl)ethanesulfonamide
CID 3574114
N-(1-adamantyl)propane-2-sulfonamide
CID 49454798
(3-Methyladamantanyl)(methylsulfonyl)amine
CID 50878217
N-(1-adamantyl)butane-2-sulfonamide
CID 60056620
N-(1-adamantyl)-2-methylpropane-2-sulfonamide
CID 176728632
N-(1-adamantyl)butane-1-sulfonamide
CID 19681560
N-(1-adamantyl)-N-methylmethanesulfonamide
CID 22204481
N-(1-adamantyl)-1-propanesulfonamide
CID 51172582
N-(3,5-dimethyl-1-adamantyl)methanesulfonamide
CID 79986690
N-(3-amino-1-adamantyl)methanesulfonamide
CID 84100760
N-[(5S,7R)-3-methyl-1-adamantyl]methanesulfonamide
CID 95091765

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-N-methylsulfonylmethanesulfonamide?
The IUPAC name of N-(1-adamantyl)-N-methylsulfonylmethanesulfonamide (CID 101058159) is N-(1-adamantyl)-N-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-(1-adamantyl)-N-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-(1-adamantyl)-N-methylsulfonylmethanesulfonamide is CS(=O)(=O)N(C12CC3CC(CC(C3)C1)C2)S(C)(=O)=O.
What is the InChIKey of N-(1-adamantyl)-N-methylsulfonylmethanesulfonamide?
The InChIKey is ROXHQCMVGRERLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4S2/c1-18(14,15)13(19(2,16)17)12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11H,3-8H2,1-2H3.
What are the key properties of N-(1-adamantyl)-N-methylsulfonylmethanesulfonamide?
N-(1-adamantyl)-N-methylsulfonylmethanesulfonamide has a molecular weight of 307.44 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-N-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 101058159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).