N-benzyl-4-chloro-2-cyclohexylsulfanyl-5-sulfamoylbenzamide

C20H23ClN2O3S2 — CID 126508912

IUPACN-benzyl-4-chloro-2-cyclohexylsulfanyl-5-sulfamoylbenzamide
SMILESNS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(SC2CCCCC2)cc1Cl
InChIInChI=1S/C20H23ClN2O3S2/c21-17-12-18(27-15-9-5-2-6-10-15)16(11-19(17)28(22,25)26)20(24)23-13-14-7-3-1-4-8-14/h1,3-4,7-8,11-12,15H,2,5-6,9-10,13H2,(H,23,24)(H2,22,25,26)
InChIKeyIHQUXGSVVLEKAV-UHFFFAOYSA-N
MW439.00 g/mol
LogP4.34
Rot. Bonds6

About N-benzyl-4-chloro-2-cyclohexylsulfanyl-5-sulfamoylbenzamide

N-benzyl-4-chloro-2-cyclohexylsulfanyl-5-sulfamoylbenzamide (PubChem CID 126508912) has the molecular formula C20H23ClN2O3S2 and a molecular weight of 439.00 g/mol. Its IUPAC name is N-benzyl-4-chloro-2-cyclohexylsulfanyl-5-sulfamoylbenzamide.

Molecular Properties

Compound NameN-benzyl-4-chloro-2-cyclohexylsulfanyl-5-sulfamoylbenzamide
PubChem CID126508912
Molecular FormulaC20H23ClN2O3S2
Molecular Weight439.00 g/mol
Exact Mass438.08
IUPAC NameN-benzyl-4-chloro-2-cyclohexylsulfanyl-5-sulfamoylbenzamide
SMILESNS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(SC2CCCCC2)cc1Cl
InChIInChI=1S/C20H23ClN2O3S2/c21-17-12-18(27-15-9-5-2-6-10-15)16(11-19(17)28(22,25)26)20(24)23-13-14-7-3-1-4-8-14/h1,3-4,7-8,11-12,15H,2,5-6,9-10,13H2,(H,23,24)(H2,22,25,26)
InChIKeyIHQUXGSVVLEKAV-UHFFFAOYSA-N
XLogP4.34
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.00
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-chloro-2-cyclohexylsulfanyl-5-sulfamoylbenzamide?
The IUPAC name of N-benzyl-4-chloro-2-cyclohexylsulfanyl-5-sulfamoylbenzamide (CID 126508912) is N-benzyl-4-chloro-2-cyclohexylsulfanyl-5-sulfamoylbenzamide.
What is the SMILES notation for N-benzyl-4-chloro-2-cyclohexylsulfanyl-5-sulfamoylbenzamide?
The canonical SMILES for N-benzyl-4-chloro-2-cyclohexylsulfanyl-5-sulfamoylbenzamide is NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(SC2CCCCC2)cc1Cl.
What is the InChIKey of N-benzyl-4-chloro-2-cyclohexylsulfanyl-5-sulfamoylbenzamide?
The InChIKey is IHQUXGSVVLEKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O3S2/c21-17-12-18(27-15-9-5-2-6-10-15)16(11-19(17)28(22,25)26)20(24)23-13-14-7-3-1-4-8-14/h1,3-4,7-8,11-12,15H,2,5-6,9-10,13H2,(H,23,24)(H2,22,25,26).
What are the key properties of N-benzyl-4-chloro-2-cyclohexylsulfanyl-5-sulfamoylbenzamide?
N-benzyl-4-chloro-2-cyclohexylsulfanyl-5-sulfamoylbenzamide has a molecular weight of 439.00 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-chloro-2-cyclohexylsulfanyl-5-sulfamoylbenzamide is sourced from PubChem (CID 126508912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).