2-(4-piperazin-1-ylcyclohexyl)-6-sulfinamoylbenzenecarboximidamide

C17H27N5OS — CID 144893781

IUPAC2-(4-piperazin-1-ylcyclohexyl)-6-sulfinamoylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1c(C2CCC(N3CCNCC3)CC2)cccc1S(N)=O
InChIInChI=1S/C17H27N5OS/c18-17(19)16-14(2-1-3-15(16)24(20)23)12-4-6-13(7-5-12)22-10-8-21-9-11-22/h1-3,12-13,21H,4-11,20H2,(H3,18,19)
InChIKeyMQSAHOMMXUHCDK-UHFFFAOYSA-N
MW349.50 g/mol
LogP0.88
Rot. Bonds4

About 2-(4-piperazin-1-ylcyclohexyl)-6-sulfinamoylbenzenecarboximidamide

2-(4-piperazin-1-ylcyclohexyl)-6-sulfinamoylbenzenecarboximidamide (PubChem CID 144893781) has the molecular formula C17H27N5OS and a molecular weight of 349.50 g/mol. Its IUPAC name is 2-(4-piperazin-1-ylcyclohexyl)-6-sulfinamoylbenzenecarboximidamide.

Molecular Properties

Compound Name2-(4-piperazin-1-ylcyclohexyl)-6-sulfinamoylbenzenecarboximidamide
PubChem CID144893781
Molecular FormulaC17H27N5OS
Molecular Weight349.50 g/mol
Exact Mass349.19
IUPAC Name2-(4-piperazin-1-ylcyclohexyl)-6-sulfinamoylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1c(C2CCC(N3CCNCC3)CC2)cccc1S(N)=O
InChIInChI=1S/C17H27N5OS/c18-17(19)16-14(2-1-3-15(16)24(20)23)12-4-6-13(7-5-12)22-10-8-21-9-11-22/h1-3,12-13,21H,4-11,20H2,(H3,18,19)
InChIKeyMQSAHOMMXUHCDK-UHFFFAOYSA-N
XLogP0.88
TPSA108.23 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 50.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-piperazin-1-ylcyclohexyl)-6-sulfinamoylbenzenecarboximidamide?
The IUPAC name of 2-(4-piperazin-1-ylcyclohexyl)-6-sulfinamoylbenzenecarboximidamide (CID 144893781) is 2-(4-piperazin-1-ylcyclohexyl)-6-sulfinamoylbenzenecarboximidamide.
What is the SMILES notation for 2-(4-piperazin-1-ylcyclohexyl)-6-sulfinamoylbenzenecarboximidamide?
The canonical SMILES for 2-(4-piperazin-1-ylcyclohexyl)-6-sulfinamoylbenzenecarboximidamide is [H]/N=C(\N)c1c(C2CCC(N3CCNCC3)CC2)cccc1S(N)=O.
What is the InChIKey of 2-(4-piperazin-1-ylcyclohexyl)-6-sulfinamoylbenzenecarboximidamide?
The InChIKey is MQSAHOMMXUHCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5OS/c18-17(19)16-14(2-1-3-15(16)24(20)23)12-4-6-13(7-5-12)22-10-8-21-9-11-22/h1-3,12-13,21H,4-11,20H2,(H3,18,19).
What are the key properties of 2-(4-piperazin-1-ylcyclohexyl)-6-sulfinamoylbenzenecarboximidamide?
2-(4-piperazin-1-ylcyclohexyl)-6-sulfinamoylbenzenecarboximidamide has a molecular weight of 349.50 g/mol, XLogP of 0.88, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-piperazin-1-ylcyclohexyl)-6-sulfinamoylbenzenecarboximidamide is sourced from PubChem (CID 144893781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).