1-(4-chlorophenyl)sulfonyl-3-cyclohexyl-2-prop-2-ynylguanidine

C16H20ClN3O2S — CID 3054808

IUPAC1-(4-chlorophenyl)sulfonyl-3-cyclohexyl-2-prop-2-ynylguanidine
SMILESC#CC/N=C(\NC1CCCCC1)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H20ClN3O2S/c1-2-12-18-16(19-14-6-4-3-5-7-14)20-23(21,22)15-10-8-13(17)9-11-15/h1,8-11,14H,3-7,12H2,(H2,18,19,20)
InChIKeyZPNJMQMOMYGVRP-UHFFFAOYSA-N
MW353.88 g/mol
LogP2.53
Rot. Bonds4

About 1-(4-chlorophenyl)sulfonyl-3-cyclohexyl-2-prop-2-ynylguanidine

1-(4-chlorophenyl)sulfonyl-3-cyclohexyl-2-prop-2-ynylguanidine (PubChem CID 3054808) has the molecular formula C16H20ClN3O2S and a molecular weight of 353.88 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-3-cyclohexyl-2-prop-2-ynylguanidine.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonyl-3-cyclohexyl-2-prop-2-ynylguanidine
PubChem CID3054808
Molecular FormulaC16H20ClN3O2S
Molecular Weight353.88 g/mol
Exact Mass353.10
IUPAC Name1-(4-chlorophenyl)sulfonyl-3-cyclohexyl-2-prop-2-ynylguanidine
SMILESC#CC/N=C(\NC1CCCCC1)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H20ClN3O2S/c1-2-12-18-16(19-14-6-4-3-5-7-14)20-23(21,22)15-10-8-13(17)9-11-15/h1,8-11,14H,3-7,12H2,(H2,18,19,20)
InChIKeyZPNJMQMOMYGVRP-UHFFFAOYSA-N
XLogP2.53
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.88
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfonyl-3-cyclohexyl-2-prop-2-ynylguanidine?
The IUPAC name of 1-(4-chlorophenyl)sulfonyl-3-cyclohexyl-2-prop-2-ynylguanidine (CID 3054808) is 1-(4-chlorophenyl)sulfonyl-3-cyclohexyl-2-prop-2-ynylguanidine.
What is the SMILES notation for 1-(4-chlorophenyl)sulfonyl-3-cyclohexyl-2-prop-2-ynylguanidine?
The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-3-cyclohexyl-2-prop-2-ynylguanidine is C#CC/N=C(\NC1CCCCC1)NS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-3-cyclohexyl-2-prop-2-ynylguanidine?
The InChIKey is ZPNJMQMOMYGVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O2S/c1-2-12-18-16(19-14-6-4-3-5-7-14)20-23(21,22)15-10-8-13(17)9-11-15/h1,8-11,14H,3-7,12H2,(H2,18,19,20).
What are the key properties of 1-(4-chlorophenyl)sulfonyl-3-cyclohexyl-2-prop-2-ynylguanidine?
1-(4-chlorophenyl)sulfonyl-3-cyclohexyl-2-prop-2-ynylguanidine has a molecular weight of 353.88 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfonyl-3-cyclohexyl-2-prop-2-ynylguanidine is sourced from PubChem (CID 3054808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).