N-[1-[2-(2-chlorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide

C20H18ClF6N3O4S2 — CID 2819806

IUPACN-[1-[2-(2-chlorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide
SMILESCSCCC(NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)NNC(=O)c1ccccc1Cl
InChIInChI=1S/C20H18ClF6N3O4S2/c1-35-7-6-16(18(32)29-28-17(31)14-4-2-3-5-15(14)21)30-36(33,34)13-9-11(19(22,23)24)8-12(10-13)20(25,26)27/h2-5,8-10,16,30H,6-7H2,1H3,(H,28,31)(H,29,32)
InChIKeyOWEODZDJTTXZIS-UHFFFAOYSA-N
MW577.96 g/mol
LogP4.24
Rot. Bonds8

About N-[1-[2-(2-chlorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide

N-[1-[2-(2-chlorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide (PubChem CID 2819806) has the molecular formula C20H18ClF6N3O4S2 and a molecular weight of 577.96 g/mol. Its IUPAC name is N-[1-[2-(2-chlorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[1-[2-(2-chlorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide
PubChem CID2819806
Molecular FormulaC20H18ClF6N3O4S2
Molecular Weight577.96 g/mol
Exact Mass577.03
IUPAC NameN-[1-[2-(2-chlorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide
SMILESCSCCC(NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)NNC(=O)c1ccccc1Cl
InChIInChI=1S/C20H18ClF6N3O4S2/c1-35-7-6-16(18(32)29-28-17(31)14-4-2-3-5-15(14)21)30-36(33,34)13-9-11(19(22,23)24)8-12(10-13)20(25,26)27/h2-5,8-10,16,30H,6-7H2,1H3,(H,28,31)(H,29,32)
InChIKeyOWEODZDJTTXZIS-UHFFFAOYSA-N
XLogP4.24
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.96
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(2-chlorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[1-[2-(2-chlorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide (CID 2819806) is N-[1-[2-(2-chlorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[1-[2-(2-chlorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[1-[2-(2-chlorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide is CSCCC(NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)NNC(=O)c1ccccc1Cl.
What is the InChIKey of N-[1-[2-(2-chlorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
The InChIKey is OWEODZDJTTXZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF6N3O4S2/c1-35-7-6-16(18(32)29-28-17(31)14-4-2-3-5-15(14)21)30-36(33,34)13-9-11(19(22,23)24)8-12(10-13)20(25,26)27/h2-5,8-10,16,30H,6-7H2,1H3,(H,28,31)(H,29,32).
What are the key properties of N-[1-[2-(2-chlorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
N-[1-[2-(2-chlorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide has a molecular weight of 577.96 g/mol, XLogP of 4.24, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(2-chlorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 2819806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).