6-chloro-3-[[2-(2-ethyl-2-phenylhydrazinyl)-3,4-dioxocyclobutyl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide

C20H23ClN4O6S — CID 90960457

IUPAC6-chloro-3-[[2-(2-ethyl-2-phenylhydrazinyl)-3,4-dioxocyclobutyl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide
SMILESCCN(NC1C(=O)C(=O)C1Nc1ccc(Cl)c(S(=O)(=O)N(C)OC)c1O)c1ccccc1
InChIInChI=1S/C20H23ClN4O6S/c1-4-25(12-8-6-5-7-9-12)23-16-15(18(27)19(16)28)22-14-11-10-13(21)20(17(14)26)32(29,30)24(2)31-3/h5-11,15-16,22-23,26H,4H2,1-3H3
InChIKeyVMLOOCLJNFHYLB-UHFFFAOYSA-N
MW482.95 g/mol
LogP1.56
Rot. Bonds9

About 6-chloro-3-[[2-(2-ethyl-2-phenylhydrazinyl)-3,4-dioxocyclobutyl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide

6-chloro-3-[[2-(2-ethyl-2-phenylhydrazinyl)-3,4-dioxocyclobutyl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide (PubChem CID 90960457) has the molecular formula C20H23ClN4O6S and a molecular weight of 482.95 g/mol. Its IUPAC name is 6-chloro-3-[[2-(2-ethyl-2-phenylhydrazinyl)-3,4-dioxocyclobutyl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name6-chloro-3-[[2-(2-ethyl-2-phenylhydrazinyl)-3,4-dioxocyclobutyl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide
PubChem CID90960457
Molecular FormulaC20H23ClN4O6S
Molecular Weight482.95 g/mol
Exact Mass482.10
IUPAC Name6-chloro-3-[[2-(2-ethyl-2-phenylhydrazinyl)-3,4-dioxocyclobutyl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide
SMILESCCN(NC1C(=O)C(=O)C1Nc1ccc(Cl)c(S(=O)(=O)N(C)OC)c1O)c1ccccc1
InChIInChI=1S/C20H23ClN4O6S/c1-4-25(12-8-6-5-7-9-12)23-16-15(18(27)19(16)28)22-14-11-10-13(21)20(17(14)26)32(29,30)24(2)31-3/h5-11,15-16,22-23,26H,4H2,1-3H3
InChIKeyVMLOOCLJNFHYLB-UHFFFAOYSA-N
XLogP1.56
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.95
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[[2-(2-ethyl-2-phenylhydrazinyl)-3,4-dioxocyclobutyl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide?
The IUPAC name of 6-chloro-3-[[2-(2-ethyl-2-phenylhydrazinyl)-3,4-dioxocyclobutyl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide (CID 90960457) is 6-chloro-3-[[2-(2-ethyl-2-phenylhydrazinyl)-3,4-dioxocyclobutyl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide.
What is the SMILES notation for 6-chloro-3-[[2-(2-ethyl-2-phenylhydrazinyl)-3,4-dioxocyclobutyl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide?
The canonical SMILES for 6-chloro-3-[[2-(2-ethyl-2-phenylhydrazinyl)-3,4-dioxocyclobutyl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide is CCN(NC1C(=O)C(=O)C1Nc1ccc(Cl)c(S(=O)(=O)N(C)OC)c1O)c1ccccc1.
What is the InChIKey of 6-chloro-3-[[2-(2-ethyl-2-phenylhydrazinyl)-3,4-dioxocyclobutyl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide?
The InChIKey is VMLOOCLJNFHYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O6S/c1-4-25(12-8-6-5-7-9-12)23-16-15(18(27)19(16)28)22-14-11-10-13(21)20(17(14)26)32(29,30)24(2)31-3/h5-11,15-16,22-23,26H,4H2,1-3H3.
What are the key properties of 6-chloro-3-[[2-(2-ethyl-2-phenylhydrazinyl)-3,4-dioxocyclobutyl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide?
6-chloro-3-[[2-(2-ethyl-2-phenylhydrazinyl)-3,4-dioxocyclobutyl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide has a molecular weight of 482.95 g/mol, XLogP of 1.56, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[[2-(2-ethyl-2-phenylhydrazinyl)-3,4-dioxocyclobutyl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 90960457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).