N-[1-(2,4-dimethylpyrimidine-5-carbonyl)azepan-4-yl]-N-methyl-1-phenylmethanesulfonamide

C21H28N4O3S — CID 110248529

IUPACN-[1-(2,4-dimethylpyrimidine-5-carbonyl)azepan-4-yl]-N-methyl-1-phenylmethanesulfonamide
SMILESCc1ncc(C(=O)N2CCCC(N(C)S(=O)(=O)Cc3ccccc3)CC2)c(C)n1
InChIInChI=1S/C21H28N4O3S/c1-16-20(14-22-17(2)23-16)21(26)25-12-7-10-19(11-13-25)24(3)29(27,28)15-18-8-5-4-6-9-18/h4-6,8-9,14,19H,7,10-13,15H2,1-3H3
InChIKeySAZHQGZOKBQPNY-UHFFFAOYSA-N
MW416.55 g/mol
LogP2.55
Rot. Bonds5

About N-[1-(2,4-dimethylpyrimidine-5-carbonyl)azepan-4-yl]-N-methyl-1-phenylmethanesulfonamide

N-[1-(2,4-dimethylpyrimidine-5-carbonyl)azepan-4-yl]-N-methyl-1-phenylmethanesulfonamide (PubChem CID 110248529) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is N-[1-(2,4-dimethylpyrimidine-5-carbonyl)azepan-4-yl]-N-methyl-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[1-(2,4-dimethylpyrimidine-5-carbonyl)azepan-4-yl]-N-methyl-1-phenylmethanesulfonamide
PubChem CID110248529
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC NameN-[1-(2,4-dimethylpyrimidine-5-carbonyl)azepan-4-yl]-N-methyl-1-phenylmethanesulfonamide
SMILESCc1ncc(C(=O)N2CCCC(N(C)S(=O)(=O)Cc3ccccc3)CC2)c(C)n1
InChIInChI=1S/C21H28N4O3S/c1-16-20(14-22-17(2)23-16)21(26)25-12-7-10-19(11-13-25)24(3)29(27,28)15-18-8-5-4-6-9-18/h4-6,8-9,14,19H,7,10-13,15H2,1-3H3
InChIKeySAZHQGZOKBQPNY-UHFFFAOYSA-N
XLogP2.55
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-N-[1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]azepan-4-yl]-1-phenylmethanesulfonamide
CID 110248522
1-(2,4-dimethylpyrimidine-5-carbonyl)piperidine-4-carboxylic acid
CID 110836362
N-methyl-N-[1-[2-(4-methylpiperidin-1-yl)acetyl]azepan-4-yl]-1-phenylmethanesulfonamide
CID 110248479
N-[(4S)-1-(2-amino-4-methylpyrimidine-5-carbonyl)azepan-4-yl]-3-fluoro-N-methylbenzenesulfonamide
CID 92634930
(3S)-3-[1-(2,4-dimethylpyrimidine-5-carbonyl)piperidin-4-yl]-3-methyl-1-(2-phenylethyl)azepan-2-one
CID 92631337
3-[1-(2,4-dimethylpyrimidine-5-carbonyl)piperidin-4-yl]-3-methyl-1-(2-phenylethyl)azepan-2-one
CID 110261891
1-[1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperidin-3-yl]-2-phenylethanone
CID 70720193
N-methyl-N-[1-(2-methylpyrimidin-4-yl)pyrrolidin-3-yl]-1-phenylmethanesulfonamide
CID 154582643
(2,4-dimethylpyrimidin-5-yl)-[3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methanone
CID 56864739
(4-benzylpiperazin-1-yl)-(2-cyclopropyl-4-methylpyrimidin-5-yl)methanone
CID 100752948
(2-cyclopropyl-4-methylpyrimidin-5-yl)-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]methanone
CID 70736964
(4-methyl-2-phenylpyrimidin-5-yl)-(3-methylpiperidin-1-yl)methanone
CID 110856145

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dimethylpyrimidine-5-carbonyl)azepan-4-yl]-N-methyl-1-phenylmethanesulfonamide?
The IUPAC name of N-[1-(2,4-dimethylpyrimidine-5-carbonyl)azepan-4-yl]-N-methyl-1-phenylmethanesulfonamide (CID 110248529) is N-[1-(2,4-dimethylpyrimidine-5-carbonyl)azepan-4-yl]-N-methyl-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[1-(2,4-dimethylpyrimidine-5-carbonyl)azepan-4-yl]-N-methyl-1-phenylmethanesulfonamide?
The canonical SMILES for N-[1-(2,4-dimethylpyrimidine-5-carbonyl)azepan-4-yl]-N-methyl-1-phenylmethanesulfonamide is Cc1ncc(C(=O)N2CCCC(N(C)S(=O)(=O)Cc3ccccc3)CC2)c(C)n1.
What is the InChIKey of N-[1-(2,4-dimethylpyrimidine-5-carbonyl)azepan-4-yl]-N-methyl-1-phenylmethanesulfonamide?
The InChIKey is SAZHQGZOKBQPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-16-20(14-22-17(2)23-16)21(26)25-12-7-10-19(11-13-25)24(3)29(27,28)15-18-8-5-4-6-9-18/h4-6,8-9,14,19H,7,10-13,15H2,1-3H3.
What are the key properties of N-[1-(2,4-dimethylpyrimidine-5-carbonyl)azepan-4-yl]-N-methyl-1-phenylmethanesulfonamide?
N-[1-(2,4-dimethylpyrimidine-5-carbonyl)azepan-4-yl]-N-methyl-1-phenylmethanesulfonamide has a molecular weight of 416.55 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dimethylpyrimidine-5-carbonyl)azepan-4-yl]-N-methyl-1-phenylmethanesulfonamide is sourced from PubChem (CID 110248529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).