(2-amino-3-methylcyclohexyl)-(4-methylsulfonylpiperazin-1-yl)methanone

C13H25N3O3S — CID 62994328

IUPAC(2-amino-3-methylcyclohexyl)-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCC1CCCC(C(=O)N2CCN(S(C)(=O)=O)CC2)C1N
InChIInChI=1S/C13H25N3O3S/c1-10-4-3-5-11(12(10)14)13(17)15-6-8-16(9-7-15)20(2,18)19/h10-12H,3-9,14H2,1-2H3
InChIKeyVJPOQKBVQYJRCN-UHFFFAOYSA-N
MW303.43 g/mol
LogP-0.15
Rot. Bonds2

About (2-amino-3-methylcyclohexyl)-(4-methylsulfonylpiperazin-1-yl)methanone

(2-amino-3-methylcyclohexyl)-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 62994328) has the molecular formula C13H25N3O3S and a molecular weight of 303.43 g/mol. Its IUPAC name is (2-amino-3-methylcyclohexyl)-(4-methylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(2-amino-3-methylcyclohexyl)-(4-methylsulfonylpiperazin-1-yl)methanone
PubChem CID62994328
Molecular FormulaC13H25N3O3S
Molecular Weight303.43 g/mol
Exact Mass303.16
IUPAC Name(2-amino-3-methylcyclohexyl)-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCC1CCCC(C(=O)N2CCN(S(C)(=O)=O)CC2)C1N
InChIInChI=1S/C13H25N3O3S/c1-10-4-3-5-11(12(10)14)13(17)15-6-8-16(9-7-15)20(2,18)19/h10-12H,3-9,14H2,1-2H3
InChIKeyVJPOQKBVQYJRCN-UHFFFAOYSA-N
XLogP-0.15
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methylsulfonylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 60953415
(2-amino-3-methylcyclohexyl)-(4-ethylpiperazin-1-yl)methanone
CID 55116652
(2-aminocyclopropyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 82235812
(2-amino-3-methylcyclohexyl)-morpholin-4-ylmethanone
CID 62777723
trans-(1R,2R)-2-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)cyclopropane-1-carboxylic acid
CID 125119643
cis-(1R,2S)-2-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)cyclopropane-1-carboxylic acid
CID 125119641
(2-amino-3-methylcyclohexyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 63175042
(2-amino-3-methylcyclohexyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 112629284
2-(4-sulfamoylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 61041905
cyclobutyl-[4-(1-methylsulfonylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110799325
(2-amino-3-methylcyclohexyl)-(3-morpholin-4-ylpyrrolidin-1-yl)methanone
CID 63175044
(4-methylsulfonyl-1,4-diazepan-1-yl)-[(2R,3R)-2-propan-2-yloxolan-3-yl]methanone
CID 124890709

Frequently Asked Questions

What is the IUPAC name of (2-amino-3-methylcyclohexyl)-(4-methylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of (2-amino-3-methylcyclohexyl)-(4-methylsulfonylpiperazin-1-yl)methanone (CID 62994328) is (2-amino-3-methylcyclohexyl)-(4-methylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for (2-amino-3-methylcyclohexyl)-(4-methylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for (2-amino-3-methylcyclohexyl)-(4-methylsulfonylpiperazin-1-yl)methanone is CC1CCCC(C(=O)N2CCN(S(C)(=O)=O)CC2)C1N.
What is the InChIKey of (2-amino-3-methylcyclohexyl)-(4-methylsulfonylpiperazin-1-yl)methanone?
The InChIKey is VJPOQKBVQYJRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3S/c1-10-4-3-5-11(12(10)14)13(17)15-6-8-16(9-7-15)20(2,18)19/h10-12H,3-9,14H2,1-2H3.
What are the key properties of (2-amino-3-methylcyclohexyl)-(4-methylsulfonylpiperazin-1-yl)methanone?
(2-amino-3-methylcyclohexyl)-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 303.43 g/mol, XLogP of -0.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-3-methylcyclohexyl)-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 62994328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).