6-chloro-3-[[2-[1-(4-fluorophenyl)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide

C20H19ClFN3O6S — CID 75058951

IUPAC6-chloro-3-[[2-[1-(4-fluorophenyl)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide
SMILESCON(C)S(=O)(=O)c1c(Cl)ccc(Nc2c(NC(C)c3ccc(F)cc3)c(=O)c2=O)c1O
InChIInChI=1S/C20H19ClFN3O6S/c1-10(11-4-6-12(22)7-5-11)23-15-16(19(28)18(15)27)24-14-9-8-13(21)20(17(14)26)32(29,30)25(2)31-3/h4-10,23-24,26H,1-3H3
InChIKeyIHVSBYWIYIXSHO-UHFFFAOYSA-N
MW483.91 g/mol
LogP2.88
Rot. Bonds8

About 6-chloro-3-[[2-[1-(4-fluorophenyl)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide

6-chloro-3-[[2-[1-(4-fluorophenyl)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide (PubChem CID 75058951) has the molecular formula C20H19ClFN3O6S and a molecular weight of 483.91 g/mol. Its IUPAC name is 6-chloro-3-[[2-[1-(4-fluorophenyl)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name6-chloro-3-[[2-[1-(4-fluorophenyl)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide
PubChem CID75058951
Molecular FormulaC20H19ClFN3O6S
Molecular Weight483.91 g/mol
Exact Mass483.07
IUPAC Name6-chloro-3-[[2-[1-(4-fluorophenyl)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide
SMILESCON(C)S(=O)(=O)c1c(Cl)ccc(Nc2c(NC(C)c3ccc(F)cc3)c(=O)c2=O)c1O
InChIInChI=1S/C20H19ClFN3O6S/c1-10(11-4-6-12(22)7-5-11)23-15-16(19(28)18(15)27)24-14-9-8-13(21)20(17(14)26)32(29,30)25(2)31-3/h4-10,23-24,26H,1-3H3
InChIKeyIHVSBYWIYIXSHO-UHFFFAOYSA-N
XLogP2.88
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.91
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-chloro-3-[[2-[1-(4-fluorophenyl)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[[2-[1-(4-fluorophenyl)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide?
The IUPAC name of 6-chloro-3-[[2-[1-(4-fluorophenyl)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide (CID 75058951) is 6-chloro-3-[[2-[1-(4-fluorophenyl)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide.
What is the SMILES notation for 6-chloro-3-[[2-[1-(4-fluorophenyl)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide?
The canonical SMILES for 6-chloro-3-[[2-[1-(4-fluorophenyl)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide is CON(C)S(=O)(=O)c1c(Cl)ccc(Nc2c(NC(C)c3ccc(F)cc3)c(=O)c2=O)c1O.
What is the InChIKey of 6-chloro-3-[[2-[1-(4-fluorophenyl)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide?
The InChIKey is IHVSBYWIYIXSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O6S/c1-10(11-4-6-12(22)7-5-11)23-15-16(19(28)18(15)27)24-14-9-8-13(21)20(17(14)26)32(29,30)25(2)31-3/h4-10,23-24,26H,1-3H3.
What are the key properties of 6-chloro-3-[[2-[1-(4-fluorophenyl)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide?
6-chloro-3-[[2-[1-(4-fluorophenyl)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide has a molecular weight of 483.91 g/mol, XLogP of 2.88, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[[2-[1-(4-fluorophenyl)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 75058951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).