6-chloro-3-[[2-[1-(2-fluorophenyl)propan-2-ylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-[hydroxy(methoxy)methyl]benzenesulfonamide

C21H21ClFN3O6S — CID 90740758

IUPAC6-chloro-3-[[2-[1-(2-fluorophenyl)propan-2-ylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-[hydroxy(methoxy)methyl]benzenesulfonamide
SMILESCOC(O)c1c(Nc2c(NC(C)Cc3ccccc3F)c(=O)c2=O)ccc(Cl)c1S(N)(=O)=O
InChIInChI=1S/C21H21ClFN3O6S/c1-10(9-11-5-3-4-6-13(11)23)25-16-17(19(28)18(16)27)26-14-8-7-12(22)20(33(24,30)31)15(14)21(29)32-2/h3-8,10,21,25-26,29H,9H2,1-2H3,(H2,24,30,31)
InChIKeyOTNRYWAOKBBJOW-UHFFFAOYSA-N
MW497.93 g/mol
LogP2.15
Rot. Bonds9

About 6-chloro-3-[[2-[1-(2-fluorophenyl)propan-2-ylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-[hydroxy(methoxy)methyl]benzenesulfonamide

6-chloro-3-[[2-[1-(2-fluorophenyl)propan-2-ylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-[hydroxy(methoxy)methyl]benzenesulfonamide (PubChem CID 90740758) has the molecular formula C21H21ClFN3O6S and a molecular weight of 497.93 g/mol. Its IUPAC name is 6-chloro-3-[[2-[1-(2-fluorophenyl)propan-2-ylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-[hydroxy(methoxy)methyl]benzenesulfonamide.

Molecular Properties

Compound Name6-chloro-3-[[2-[1-(2-fluorophenyl)propan-2-ylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-[hydroxy(methoxy)methyl]benzenesulfonamide
PubChem CID90740758
Molecular FormulaC21H21ClFN3O6S
Molecular Weight497.93 g/mol
Exact Mass497.08
IUPAC Name6-chloro-3-[[2-[1-(2-fluorophenyl)propan-2-ylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-[hydroxy(methoxy)methyl]benzenesulfonamide
SMILESCOC(O)c1c(Nc2c(NC(C)Cc3ccccc3F)c(=O)c2=O)ccc(Cl)c1S(N)(=O)=O
InChIInChI=1S/C21H21ClFN3O6S/c1-10(9-11-5-3-4-6-13(11)23)25-16-17(19(28)18(16)27)26-14-8-7-12(22)20(33(24,30)31)15(14)21(29)32-2/h3-8,10,21,25-26,29H,9H2,1-2H3,(H2,24,30,31)
InChIKeyOTNRYWAOKBBJOW-UHFFFAOYSA-N
XLogP2.15
TPSA147.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.93
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[[2-[1-(2-fluorophenyl)propan-2-ylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-[hydroxy(methoxy)methyl]benzenesulfonamide?
The IUPAC name of 6-chloro-3-[[2-[1-(2-fluorophenyl)propan-2-ylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-[hydroxy(methoxy)methyl]benzenesulfonamide (CID 90740758) is 6-chloro-3-[[2-[1-(2-fluorophenyl)propan-2-ylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-[hydroxy(methoxy)methyl]benzenesulfonamide.
What is the SMILES notation for 6-chloro-3-[[2-[1-(2-fluorophenyl)propan-2-ylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-[hydroxy(methoxy)methyl]benzenesulfonamide?
The canonical SMILES for 6-chloro-3-[[2-[1-(2-fluorophenyl)propan-2-ylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-[hydroxy(methoxy)methyl]benzenesulfonamide is COC(O)c1c(Nc2c(NC(C)Cc3ccccc3F)c(=O)c2=O)ccc(Cl)c1S(N)(=O)=O.
What is the InChIKey of 6-chloro-3-[[2-[1-(2-fluorophenyl)propan-2-ylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-[hydroxy(methoxy)methyl]benzenesulfonamide?
The InChIKey is OTNRYWAOKBBJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O6S/c1-10(9-11-5-3-4-6-13(11)23)25-16-17(19(28)18(16)27)26-14-8-7-12(22)20(33(24,30)31)15(14)21(29)32-2/h3-8,10,21,25-26,29H,9H2,1-2H3,(H2,24,30,31).
What are the key properties of 6-chloro-3-[[2-[1-(2-fluorophenyl)propan-2-ylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-[hydroxy(methoxy)methyl]benzenesulfonamide?
6-chloro-3-[[2-[1-(2-fluorophenyl)propan-2-ylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-[hydroxy(methoxy)methyl]benzenesulfonamide has a molecular weight of 497.93 g/mol, XLogP of 2.15, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[[2-[1-(2-fluorophenyl)propan-2-ylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-[hydroxy(methoxy)methyl]benzenesulfonamide is sourced from PubChem (CID 90740758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).