1-cyclohexyl-4-methylsulfonylbenzene;4-(1-methylpiperidine-4-carbonyl)piperazine-1-carboximidamide

C25H41N5O3S — CID 157437205

IUPAC1-cyclohexyl-4-methylsulfonylbenzene;4-(1-methylpiperidine-4-carbonyl)piperazine-1-carboximidamide
SMILESCS(=O)(=O)c1ccc(C2CCCCC2)cc1.[H]/N=C(\N)N1CCN(C(=O)C2CCN(C)CC2)CC1
InChIInChI=1S/C13H18O2S.C12H23N5O/c1-16(14,15)13-9-7-12(8-10-13)11-5-3-2-4-6-11;1-15-4-2-10(3-5-15)11(18)16-6-8-17(9-7-16)12(13)14/h7-11H,2-6H2,1H3;10H,2-9H2,1H3,(H3,13,14)
InChIKeyBRGBSXMAYBFYJO-UHFFFAOYSA-N
MW491.70 g/mol
LogP2.50
Rot. Bonds3

About 1-cyclohexyl-4-methylsulfonylbenzene;4-(1-methylpiperidine-4-carbonyl)piperazine-1-carboximidamide

1-cyclohexyl-4-methylsulfonylbenzene;4-(1-methylpiperidine-4-carbonyl)piperazine-1-carboximidamide (PubChem CID 157437205) has the molecular formula C25H41N5O3S and a molecular weight of 491.70 g/mol. Its IUPAC name is 1-cyclohexyl-4-methylsulfonylbenzene;4-(1-methylpiperidine-4-carbonyl)piperazine-1-carboximidamide.

Molecular Properties

Compound Name1-cyclohexyl-4-methylsulfonylbenzene;4-(1-methylpiperidine-4-carbonyl)piperazine-1-carboximidamide
PubChem CID157437205
Molecular FormulaC25H41N5O3S
Molecular Weight491.70 g/mol
Exact Mass491.29
IUPAC Name1-cyclohexyl-4-methylsulfonylbenzene;4-(1-methylpiperidine-4-carbonyl)piperazine-1-carboximidamide
SMILESCS(=O)(=O)c1ccc(C2CCCCC2)cc1.[H]/N=C(\N)N1CCN(C(=O)C2CCN(C)CC2)CC1
InChIInChI=1S/C13H18O2S.C12H23N5O/c1-16(14,15)13-9-7-12(8-10-13)11-5-3-2-4-6-11;1-15-4-2-10(3-5-15)11(18)16-6-8-17(9-7-16)12(13)14/h7-11H,2-6H2,1H3;10H,2-9H2,1H3,(H3,13,14)
InChIKeyBRGBSXMAYBFYJO-UHFFFAOYSA-N
XLogP2.50
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.70
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-cyclohexyl-4-methylsulfonylbenzene;(1-methylpiperidin-4-yl)-piperazin-1-ylmethanone
CID 158080260
(1-methylpiperidin-4-yl)-(4-phenylpiperidin-1-yl)methanone
CID 91806523
cyclobutyl-[4-(4-methylsulfonylbenzoyl)piperazin-1-yl]methanone
CID 110803821
cyclopropyl-[4-(4-methylsulfonylphenyl)sulfonylpiperazin-1-yl]methanone
CID 110817571
ethyl 4-(4-cyclohexylphenyl)sulfonylpiperazine-1-carboxylate
CID 1262754
bis(4-methylpiperazine-1-carboximidamide);sulfate
CID 20848838
cyclopropyl-[4-(4-methylsulfonylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110806526
cyclohexyl-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]methanone
CID 59252345
4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]piperidine-1-carboximidamide;hydrochloride
CID 22627950
[1-(4-methylsulfonylphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone
CID 166604975
N-(4-cyclohexylphenyl)-4-methylpiperazine-1-carboxamide
CID 166373547
bis(piperidine-1-carboximidamide);sulfate
CID 176520873

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-4-methylsulfonylbenzene;4-(1-methylpiperidine-4-carbonyl)piperazine-1-carboximidamide?
The IUPAC name of 1-cyclohexyl-4-methylsulfonylbenzene;4-(1-methylpiperidine-4-carbonyl)piperazine-1-carboximidamide (CID 157437205) is 1-cyclohexyl-4-methylsulfonylbenzene;4-(1-methylpiperidine-4-carbonyl)piperazine-1-carboximidamide.
What is the SMILES notation for 1-cyclohexyl-4-methylsulfonylbenzene;4-(1-methylpiperidine-4-carbonyl)piperazine-1-carboximidamide?
The canonical SMILES for 1-cyclohexyl-4-methylsulfonylbenzene;4-(1-methylpiperidine-4-carbonyl)piperazine-1-carboximidamide is CS(=O)(=O)c1ccc(C2CCCCC2)cc1.[H]/N=C(\N)N1CCN(C(=O)C2CCN(C)CC2)CC1.
What is the InChIKey of 1-cyclohexyl-4-methylsulfonylbenzene;4-(1-methylpiperidine-4-carbonyl)piperazine-1-carboximidamide?
The InChIKey is BRGBSXMAYBFYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S.C12H23N5O/c1-16(14,15)13-9-7-12(8-10-13)11-5-3-2-4-6-11;1-15-4-2-10(3-5-15)11(18)16-6-8-17(9-7-16)12(13)14/h7-11H,2-6H2,1H3;10H,2-9H2,1H3,(H3,13,14).
What are the key properties of 1-cyclohexyl-4-methylsulfonylbenzene;4-(1-methylpiperidine-4-carbonyl)piperazine-1-carboximidamide?
1-cyclohexyl-4-methylsulfonylbenzene;4-(1-methylpiperidine-4-carbonyl)piperazine-1-carboximidamide has a molecular weight of 491.70 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-4-methylsulfonylbenzene;4-(1-methylpiperidine-4-carbonyl)piperazine-1-carboximidamide is sourced from PubChem (CID 157437205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).