N-[(3-chlorophenyl)-ethyl-oxo-λ6-sulfanylidene]-3-[(3-methylphenyl)methylsulfonyl]propanamide

C19H22ClNO4S2 — CID 167770994

IUPACN-[(3-chlorophenyl)-ethyl-oxo-λ6-sulfanylidene]-3-[(3-methylphenyl)methylsulfonyl]propanamide
SMILESCCS(=O)(=NC(=O)CCS(=O)(=O)Cc1cccc(C)c1)c1cccc(Cl)c1
InChIInChI=1S/C19H22ClNO4S2/c1-3-27(25,18-9-5-8-17(20)13-18)21-19(22)10-11-26(23,24)14-16-7-4-6-15(2)12-16/h4-9,12-13H,3,10-11,14H2,1-2H3
InChIKeyFZNNOCGGXCCISK-UHFFFAOYSA-N
MW427.98 g/mol
LogP4.03
Rot. Bonds7

About N-[(3-chlorophenyl)-ethyl-oxo-λ6-sulfanylidene]-3-[(3-methylphenyl)methylsulfonyl]propanamide

N-[(3-chlorophenyl)-ethyl-oxo-λ6-sulfanylidene]-3-[(3-methylphenyl)methylsulfonyl]propanamide (PubChem CID 167770994) has the molecular formula C19H22ClNO4S2 and a molecular weight of 427.98 g/mol. Its IUPAC name is N-[(3-chlorophenyl)-ethyl-oxo-λ6-sulfanylidene]-3-[(3-methylphenyl)methylsulfonyl]propanamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)-ethyl-oxo-λ6-sulfanylidene]-3-[(3-methylphenyl)methylsulfonyl]propanamide
PubChem CID167770994
Molecular FormulaC19H22ClNO4S2
Molecular Weight427.98 g/mol
Exact Mass427.07
IUPAC NameN-[(3-chlorophenyl)-ethyl-oxo-λ6-sulfanylidene]-3-[(3-methylphenyl)methylsulfonyl]propanamide
SMILESCCS(=O)(=NC(=O)CCS(=O)(=O)Cc1cccc(C)c1)c1cccc(Cl)c1
InChIInChI=1S/C19H22ClNO4S2/c1-3-27(25,18-9-5-8-17(20)13-18)21-19(22)10-11-26(23,24)14-16-7-4-6-15(2)12-16/h4-9,12-13H,3,10-11,14H2,1-2H3
InChIKeyFZNNOCGGXCCISK-UHFFFAOYSA-N
XLogP4.03
TPSA80.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.98
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)-ethyl-oxo-λ6-sulfanylidene]-3-[(3-methylphenyl)methylsulfonyl]propanamide?
The IUPAC name of N-[(3-chlorophenyl)-ethyl-oxo-λ6-sulfanylidene]-3-[(3-methylphenyl)methylsulfonyl]propanamide (CID 167770994) is N-[(3-chlorophenyl)-ethyl-oxo-λ6-sulfanylidene]-3-[(3-methylphenyl)methylsulfonyl]propanamide.
What is the SMILES notation for N-[(3-chlorophenyl)-ethyl-oxo-λ6-sulfanylidene]-3-[(3-methylphenyl)methylsulfonyl]propanamide?
The canonical SMILES for N-[(3-chlorophenyl)-ethyl-oxo-λ6-sulfanylidene]-3-[(3-methylphenyl)methylsulfonyl]propanamide is CCS(=O)(=NC(=O)CCS(=O)(=O)Cc1cccc(C)c1)c1cccc(Cl)c1.
What is the InChIKey of N-[(3-chlorophenyl)-ethyl-oxo-λ6-sulfanylidene]-3-[(3-methylphenyl)methylsulfonyl]propanamide?
The InChIKey is FZNNOCGGXCCISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO4S2/c1-3-27(25,18-9-5-8-17(20)13-18)21-19(22)10-11-26(23,24)14-16-7-4-6-15(2)12-16/h4-9,12-13H,3,10-11,14H2,1-2H3.
What are the key properties of N-[(3-chlorophenyl)-ethyl-oxo-λ6-sulfanylidene]-3-[(3-methylphenyl)methylsulfonyl]propanamide?
N-[(3-chlorophenyl)-ethyl-oxo-λ6-sulfanylidene]-3-[(3-methylphenyl)methylsulfonyl]propanamide has a molecular weight of 427.98 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)-ethyl-oxo-λ6-sulfanylidene]-3-[(3-methylphenyl)methylsulfonyl]propanamide is sourced from PubChem (CID 167770994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).