4-chloro-3-[2-(4-propan-2-ylphenyl)ethylsulfamoyl]benzenecarboximidamide

C18H22ClN3O2S — CID 44587835

IUPAC4-chloro-3-[2-(4-propan-2-ylphenyl)ethylsulfamoyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Cl)c(S(=O)(=O)NCCc2ccc(C(C)C)cc2)c1
InChIInChI=1S/C18H22ClN3O2S/c1-12(2)14-5-3-13(4-6-14)9-10-22-25(23,24)17-11-15(18(20)21)7-8-16(17)19/h3-8,11-12,22H,9-10H2,1-2H3,(H3,20,21)
InChIKeyGCHOSJGXMHKADP-UHFFFAOYSA-N
MW379.91 g/mol
LogP3.27
Rot. Bonds7

About 4-chloro-3-[2-(4-propan-2-ylphenyl)ethylsulfamoyl]benzenecarboximidamide

4-chloro-3-[2-(4-propan-2-ylphenyl)ethylsulfamoyl]benzenecarboximidamide (PubChem CID 44587835) has the molecular formula C18H22ClN3O2S and a molecular weight of 379.91 g/mol. Its IUPAC name is 4-chloro-3-[2-(4-propan-2-ylphenyl)ethylsulfamoyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-chloro-3-[2-(4-propan-2-ylphenyl)ethylsulfamoyl]benzenecarboximidamide
PubChem CID44587835
Molecular FormulaC18H22ClN3O2S
Molecular Weight379.91 g/mol
Exact Mass379.11
IUPAC Name4-chloro-3-[2-(4-propan-2-ylphenyl)ethylsulfamoyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Cl)c(S(=O)(=O)NCCc2ccc(C(C)C)cc2)c1
InChIInChI=1S/C18H22ClN3O2S/c1-12(2)14-5-3-13(4-6-14)9-10-22-25(23,24)17-11-15(18(20)21)7-8-16(17)19/h3-8,11-12,22H,9-10H2,1-2H3,(H3,20,21)
InChIKeyGCHOSJGXMHKADP-UHFFFAOYSA-N
XLogP3.27
TPSA96.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.91
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 4-chloro-3-[2-(4-propan-2-ylphenyl)ethylsulfamoyl]benzenecarboximidamide?
The IUPAC name of 4-chloro-3-[2-(4-propan-2-ylphenyl)ethylsulfamoyl]benzenecarboximidamide (CID 44587835) is 4-chloro-3-[2-(4-propan-2-ylphenyl)ethylsulfamoyl]benzenecarboximidamide.
What is the SMILES notation for 4-chloro-3-[2-(4-propan-2-ylphenyl)ethylsulfamoyl]benzenecarboximidamide?
The canonical SMILES for 4-chloro-3-[2-(4-propan-2-ylphenyl)ethylsulfamoyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(Cl)c(S(=O)(=O)NCCc2ccc(C(C)C)cc2)c1.
What is the InChIKey of 4-chloro-3-[2-(4-propan-2-ylphenyl)ethylsulfamoyl]benzenecarboximidamide?
The InChIKey is GCHOSJGXMHKADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O2S/c1-12(2)14-5-3-13(4-6-14)9-10-22-25(23,24)17-11-15(18(20)21)7-8-16(17)19/h3-8,11-12,22H,9-10H2,1-2H3,(H3,20,21).
What are the key properties of 4-chloro-3-[2-(4-propan-2-ylphenyl)ethylsulfamoyl]benzenecarboximidamide?
4-chloro-3-[2-(4-propan-2-ylphenyl)ethylsulfamoyl]benzenecarboximidamide has a molecular weight of 379.91 g/mol, XLogP of 3.27, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[2-(4-propan-2-ylphenyl)ethylsulfamoyl]benzenecarboximidamide is sourced from PubChem (CID 44587835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).