(3-aminocyclohexyl)-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]methanone

C19H27N3O4S — CID 119791178

IUPAC(3-aminocyclohexyl)-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]methanone
SMILESCS(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)C3CCCC(N)C3)CC2)c1
InChIInChI=1S/C19H27N3O4S/c1-27(25,26)17-7-3-5-15(13-17)19(24)22-10-8-21(9-11-22)18(23)14-4-2-6-16(20)12-14/h3,5,7,13-14,16H,2,4,6,8-12,20H2,1H3
InChIKeyRWLIYWMFZAOZTK-UHFFFAOYSA-N
MW393.51 g/mol
LogP0.89
Rot. Bonds3

About (3-aminocyclohexyl)-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]methanone

(3-aminocyclohexyl)-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]methanone (PubChem CID 119791178) has the molecular formula C19H27N3O4S and a molecular weight of 393.51 g/mol. Its IUPAC name is (3-aminocyclohexyl)-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-aminocyclohexyl)-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]methanone
PubChem CID119791178
Molecular FormulaC19H27N3O4S
Molecular Weight393.51 g/mol
Exact Mass393.17
IUPAC Name(3-aminocyclohexyl)-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]methanone
SMILESCS(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)C3CCCC(N)C3)CC2)c1
InChIInChI=1S/C19H27N3O4S/c1-27(25,26)17-7-3-5-15(13-17)19(24)22-10-8-21(9-11-22)18(23)14-4-2-6-16(20)12-14/h3,5,7,13-14,16H,2,4,6,8-12,20H2,1H3
InChIKeyRWLIYWMFZAOZTK-UHFFFAOYSA-N
XLogP0.89
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3-aminocyclohexyl)-[4-(3-methoxybenzoyl)piperazin-1-yl]methanone;hydrochloride
CID 119727471
(3-aminoazetidin-1-yl)-(3-methylsulfonylphenyl)methanone
CID 63753281
cyclobutyl-[4-(4-methylsulfonylbenzoyl)piperazin-1-yl]methanone
CID 110803821
1-(3-methylsulfonylbenzoyl)piperidin-4-one
CID 22397490
3-[4-(cyclobutanecarbonyl)piperazine-1-carbonyl]-N-(2-methoxyethyl)benzenesulfonamide
CID 56511421
methane;(3-methylsulfonylphenyl)-morpholin-4-ylmethanone
CID 144625239
[3-(bromomethyl)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 80661180
[3-(2-aminoethyl)pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 114802108
[4-(ethylamino)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 60819092
cyclopropyl-[4-(4-methylsulfonylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110806526
3-amino-N-[[1-(3-methylsulfonylbenzoyl)piperidin-2-yl]methyl]propanamide
CID 120580317
1-[4-(3-aminocyclohexanecarbonyl)piperazin-1-yl]ethanone;hydrochloride
CID 119399092

Frequently Asked Questions

What is the IUPAC name of (3-aminocyclohexyl)-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]methanone?
The IUPAC name of (3-aminocyclohexyl)-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]methanone (CID 119791178) is (3-aminocyclohexyl)-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-aminocyclohexyl)-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]methanone?
The canonical SMILES for (3-aminocyclohexyl)-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]methanone is CS(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)C3CCCC(N)C3)CC2)c1.
What is the InChIKey of (3-aminocyclohexyl)-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]methanone?
The InChIKey is RWLIYWMFZAOZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4S/c1-27(25,26)17-7-3-5-15(13-17)19(24)22-10-8-21(9-11-22)18(23)14-4-2-6-16(20)12-14/h3,5,7,13-14,16H,2,4,6,8-12,20H2,1H3.
What are the key properties of (3-aminocyclohexyl)-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]methanone?
(3-aminocyclohexyl)-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]methanone has a molecular weight of 393.51 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminocyclohexyl)-[4-(3-methylsulfonylbenzoyl)piperazin-1-yl]methanone is sourced from PubChem (CID 119791178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).