N-methyl-N-[(4R)-1-pyrimidin-2-ylazepan-4-yl]methanesulfonamide

C12H20N4O2S — CID 95811456

IUPACN-methyl-N-[(4R)-1-pyrimidin-2-ylazepan-4-yl]methanesulfonamide
SMILESCN([C@@H]1CCCN(c2ncccn2)CC1)S(C)(=O)=O
InChIInChI=1S/C12H20N4O2S/c1-15(19(2,17)18)11-5-3-9-16(10-6-11)12-13-7-4-8-14-12/h4,7-8,11H,3,5-6,9-10H2,1-2H3/t11-/m1/s1
InChIKeyCDASHRJSTIPGQE-LLVKDONJSA-N
MW284.38 g/mol
LogP0.73
Rot. Bonds3

About N-methyl-N-[(4R)-1-pyrimidin-2-ylazepan-4-yl]methanesulfonamide

N-methyl-N-[(4R)-1-pyrimidin-2-ylazepan-4-yl]methanesulfonamide (PubChem CID 95811456) has the molecular formula C12H20N4O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is N-methyl-N-[(4R)-1-pyrimidin-2-ylazepan-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[(4R)-1-pyrimidin-2-ylazepan-4-yl]methanesulfonamide
PubChem CID95811456
Molecular FormulaC12H20N4O2S
Molecular Weight284.38 g/mol
Exact Mass284.13
IUPAC NameN-methyl-N-[(4R)-1-pyrimidin-2-ylazepan-4-yl]methanesulfonamide
SMILESCN([C@@H]1CCCN(c2ncccn2)CC1)S(C)(=O)=O
InChIInChI=1S/C12H20N4O2S/c1-15(19(2,17)18)11-5-3-9-16(10-6-11)12-13-7-4-8-14-12/h4,7-8,11H,3,5-6,9-10H2,1-2H3/t11-/m1/s1
InChIKeyCDASHRJSTIPGQE-LLVKDONJSA-N
XLogP0.73
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-N-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanesulfonamide
CID 48736158
N-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]-N-methylmethanesulfonamide
CID 154582481
1-methylsulfonyl-4-pyrimidin-2-yl-1,4-diazepane
CID 30397162
N-[1-(6-cyclobutylpyrimidin-4-yl)piperidin-4-yl]-N-methylmethanesulfonamide
CID 171335953
N-methyl-N-[1-(5-methyl-1,3-thiazol-2-yl)piperidin-3-yl]methanesulfonamide
CID 166603271
N-methyl-N-[1-(2-methylpyrazolo[1,5-a]pyrazin-4-yl)piperidin-3-yl]methanesulfonamide
CID 166603510
N-[1-(5-fluoro-2-pyridinyl)piperidin-3-yl]-N-methylmethanesulfonamide
CID 166603265
azane;2-(4-methylpiperidin-1-yl)pyrimidine
CID 70283358
N-methyl-N-[1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]methanesulfonamide
CID 172893524
N-cyclohexyl-N-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 78782354
2-[4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]pyrimidine
CID 133396303
N-methyl-N-(1-pyridin-2-ylpiperidin-3-yl)ethanesulfonamide
CID 110107181

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(4R)-1-pyrimidin-2-ylazepan-4-yl]methanesulfonamide?
The IUPAC name of N-methyl-N-[(4R)-1-pyrimidin-2-ylazepan-4-yl]methanesulfonamide (CID 95811456) is N-methyl-N-[(4R)-1-pyrimidin-2-ylazepan-4-yl]methanesulfonamide.
What is the SMILES notation for N-methyl-N-[(4R)-1-pyrimidin-2-ylazepan-4-yl]methanesulfonamide?
The canonical SMILES for N-methyl-N-[(4R)-1-pyrimidin-2-ylazepan-4-yl]methanesulfonamide is CN([C@@H]1CCCN(c2ncccn2)CC1)S(C)(=O)=O.
What is the InChIKey of N-methyl-N-[(4R)-1-pyrimidin-2-ylazepan-4-yl]methanesulfonamide?
The InChIKey is CDASHRJSTIPGQE-LLVKDONJSA-N. The full InChI is InChI=1S/C12H20N4O2S/c1-15(19(2,17)18)11-5-3-9-16(10-6-11)12-13-7-4-8-14-12/h4,7-8,11H,3,5-6,9-10H2,1-2H3/t11-/m1/s1.
What are the key properties of N-methyl-N-[(4R)-1-pyrimidin-2-ylazepan-4-yl]methanesulfonamide?
N-methyl-N-[(4R)-1-pyrimidin-2-ylazepan-4-yl]methanesulfonamide has a molecular weight of 284.38 g/mol, XLogP of 0.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(4R)-1-pyrimidin-2-ylazepan-4-yl]methanesulfonamide is sourced from PubChem (CID 95811456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).