1-(2-chloropyrimidin-5-yl)sulfonyl-4-methylazepane

C11H16ClN3O2S — CID 55249605

IUPAC1-(2-chloropyrimidin-5-yl)sulfonyl-4-methylazepane
SMILESCC1CCCN(S(=O)(=O)c2cnc(Cl)nc2)CC1
InChIInChI=1S/C11H16ClN3O2S/c1-9-3-2-5-15(6-4-9)18(16,17)10-7-13-11(12)14-8-10/h7-9H,2-6H2,1H3
InChIKeyIWPDAJRYFJVRIU-UHFFFAOYSA-N
MW289.79 g/mol
LogP1.94
Rot. Bonds2

About 1-(2-chloropyrimidin-5-yl)sulfonyl-4-methylazepane

1-(2-chloropyrimidin-5-yl)sulfonyl-4-methylazepane (PubChem CID 55249605) has the molecular formula C11H16ClN3O2S and a molecular weight of 289.79 g/mol. Its IUPAC name is 1-(2-chloropyrimidin-5-yl)sulfonyl-4-methylazepane.

Molecular Properties

Compound Name1-(2-chloropyrimidin-5-yl)sulfonyl-4-methylazepane
PubChem CID55249605
Molecular FormulaC11H16ClN3O2S
Molecular Weight289.79 g/mol
Exact Mass289.07
IUPAC Name1-(2-chloropyrimidin-5-yl)sulfonyl-4-methylazepane
SMILESCC1CCCN(S(=O)(=O)c2cnc(Cl)nc2)CC1
InChIInChI=1S/C11H16ClN3O2S/c1-9-3-2-5-15(6-4-9)18(16,17)10-7-13-11(12)14-8-10/h7-9H,2-6H2,1H3
InChIKeyIWPDAJRYFJVRIU-UHFFFAOYSA-N
XLogP1.94
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.79
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-tert-butylpiperidin-1-yl)sulfonyl-2-chloropyrimidine
CID 62090054
2-chloro-5-(2-methylpyrrolidin-1-yl)sulfonylpyrimidine
CID 60974393
N-ethyl-5-(4-methylazepan-1-yl)sulfonylpyridin-2-amine
CID 63626896
2-chloro-5-(4-cyclopropylpiperazin-1-yl)sulfonylpyrimidine
CID 61044838
3-chloro-5-(4-methylazepan-1-yl)sulfonyl-1H-pyridin-2-one
CID 64608867
2-chloro-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylpyrimidine
CID 104967307
2,3-dichloro-5-(3-methylpyrrolidin-1-yl)sulfonylpyridine
CID 64608977
4-(2-chloropyrimidin-5-yl)sulfonylthiomorpholine
CID 43456484
1-(2-chloropyrimidin-5-yl)sulfonyl-N,N-diethylpyrrolidin-3-amine
CID 63169046
4-(2-chloropyrimidin-5-yl)sulfonyl-1,4-thiazinane 1-oxide
CID 54975901
3-methyl-5-(4-methylpiperidin-1-yl)sulfonylpyridin-2-amine
CID 82487990
[1-(2-chloropyrimidin-5-yl)sulfonylpyrrolidin-2-yl]methanol
CID 61409927

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloropyrimidin-5-yl)sulfonyl-4-methylazepane?
The IUPAC name of 1-(2-chloropyrimidin-5-yl)sulfonyl-4-methylazepane (CID 55249605) is 1-(2-chloropyrimidin-5-yl)sulfonyl-4-methylazepane.
What is the SMILES notation for 1-(2-chloropyrimidin-5-yl)sulfonyl-4-methylazepane?
The canonical SMILES for 1-(2-chloropyrimidin-5-yl)sulfonyl-4-methylazepane is CC1CCCN(S(=O)(=O)c2cnc(Cl)nc2)CC1.
What is the InChIKey of 1-(2-chloropyrimidin-5-yl)sulfonyl-4-methylazepane?
The InChIKey is IWPDAJRYFJVRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O2S/c1-9-3-2-5-15(6-4-9)18(16,17)10-7-13-11(12)14-8-10/h7-9H,2-6H2,1H3.
What are the key properties of 1-(2-chloropyrimidin-5-yl)sulfonyl-4-methylazepane?
1-(2-chloropyrimidin-5-yl)sulfonyl-4-methylazepane has a molecular weight of 289.79 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloropyrimidin-5-yl)sulfonyl-4-methylazepane is sourced from PubChem (CID 55249605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).