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

C20H17ClN2O3S2 — CID 126508758

IUPACN-benzyl-4-chloro-2-phenylsulfanyl-5-sulfamoylbenzamide
SMILESNS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(Sc2ccccc2)cc1Cl
InChIInChI=1S/C20H17ClN2O3S2/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/h1-12H,13H2,(H,23,24)(H2,22,25,26)
InChIKeyQHYFIYDKTOBCIG-UHFFFAOYSA-N
MW432.95 g/mol
LogP4.07
Rot. Bonds6

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

N-benzyl-4-chloro-2-phenylsulfanyl-5-sulfamoylbenzamide (PubChem CID 126508758) has the molecular formula C20H17ClN2O3S2 and a molecular weight of 432.95 g/mol. Its IUPAC name is N-benzyl-4-chloro-2-phenylsulfanyl-5-sulfamoylbenzamide.

Molecular Properties

Compound NameN-benzyl-4-chloro-2-phenylsulfanyl-5-sulfamoylbenzamide
PubChem CID126508758
Molecular FormulaC20H17ClN2O3S2
Molecular Weight432.95 g/mol
Exact Mass432.04
IUPAC NameN-benzyl-4-chloro-2-phenylsulfanyl-5-sulfamoylbenzamide
SMILESNS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(Sc2ccccc2)cc1Cl
InChIInChI=1S/C20H17ClN2O3S2/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/h1-12H,13H2,(H,23,24)(H2,22,25,26)
InChIKeyQHYFIYDKTOBCIG-UHFFFAOYSA-N
XLogP4.07
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.95
LogP ≤ 54.07
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-phenylsulfanyl-5-sulfamoylbenzamide?
The IUPAC name of N-benzyl-4-chloro-2-phenylsulfanyl-5-sulfamoylbenzamide (CID 126508758) is N-benzyl-4-chloro-2-phenylsulfanyl-5-sulfamoylbenzamide.
What is the SMILES notation for N-benzyl-4-chloro-2-phenylsulfanyl-5-sulfamoylbenzamide?
The canonical SMILES for N-benzyl-4-chloro-2-phenylsulfanyl-5-sulfamoylbenzamide is NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(Sc2ccccc2)cc1Cl.
What is the InChIKey of N-benzyl-4-chloro-2-phenylsulfanyl-5-sulfamoylbenzamide?
The InChIKey is QHYFIYDKTOBCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O3S2/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/h1-12H,13H2,(H,23,24)(H2,22,25,26).
What are the key properties of N-benzyl-4-chloro-2-phenylsulfanyl-5-sulfamoylbenzamide?
N-benzyl-4-chloro-2-phenylsulfanyl-5-sulfamoylbenzamide has a molecular weight of 432.95 g/mol, XLogP of 4.07, 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-phenylsulfanyl-5-sulfamoylbenzamide is sourced from PubChem (CID 126508758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).