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

C21H21ClFN3O6S — CID 44628522

IUPAC6-chloro-3-[[2-[[(2R)-1-(4-fluorophenyl)propan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide
SMILESCON(C)S(=O)(=O)c1c(Cl)ccc(Nc2c(N[C@H](C)Cc3ccc(F)cc3)c(=O)c2=O)c1O
InChIInChI=1S/C21H21ClFN3O6S/c1-11(10-12-4-6-13(23)7-5-12)24-16-17(20(29)19(16)28)25-15-9-8-14(22)21(18(15)27)33(30,31)26(2)32-3/h4-9,11,24-25,27H,10H2,1-3H3/t11-/m1/s1
InChIKeyCIJIWOKPZAHELC-LLVKDONJSA-N
MW497.93 g/mol
LogP2.75
Rot. Bonds9

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

6-chloro-3-[[2-[[(2R)-1-(4-fluorophenyl)propan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide (PubChem CID 44628522) has the molecular formula C21H21ClFN3O6S and a molecular weight of 497.93 g/mol. Its IUPAC name is 6-chloro-3-[[2-[[(2R)-1-(4-fluorophenyl)propan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name6-chloro-3-[[2-[[(2R)-1-(4-fluorophenyl)propan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide
PubChem CID44628522
Molecular FormulaC21H21ClFN3O6S
Molecular Weight497.93 g/mol
Exact Mass497.08
IUPAC Name6-chloro-3-[[2-[[(2R)-1-(4-fluorophenyl)propan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide
SMILESCON(C)S(=O)(=O)c1c(Cl)ccc(Nc2c(N[C@H](C)Cc3ccc(F)cc3)c(=O)c2=O)c1O
InChIInChI=1S/C21H21ClFN3O6S/c1-11(10-12-4-6-13(23)7-5-12)24-16-17(20(29)19(16)28)25-15-9-8-14(22)21(18(15)27)33(30,31)26(2)32-3/h4-9,11,24-25,27H,10H2,1-3H3/t11-/m1/s1
InChIKeyCIJIWOKPZAHELC-LLVKDONJSA-N
XLogP2.75
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.93
LogP ≤ 52.75
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'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[[2-[[(2R)-1-(4-fluorophenyl)propan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide?
The IUPAC name of 6-chloro-3-[[2-[[(2R)-1-(4-fluorophenyl)propan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide (CID 44628522) is 6-chloro-3-[[2-[[(2R)-1-(4-fluorophenyl)propan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide.
What is the SMILES notation for 6-chloro-3-[[2-[[(2R)-1-(4-fluorophenyl)propan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide?
The canonical SMILES for 6-chloro-3-[[2-[[(2R)-1-(4-fluorophenyl)propan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide is CON(C)S(=O)(=O)c1c(Cl)ccc(Nc2c(N[C@H](C)Cc3ccc(F)cc3)c(=O)c2=O)c1O.
What is the InChIKey of 6-chloro-3-[[2-[[(2R)-1-(4-fluorophenyl)propan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide?
The InChIKey is CIJIWOKPZAHELC-LLVKDONJSA-N. The full InChI is InChI=1S/C21H21ClFN3O6S/c1-11(10-12-4-6-13(23)7-5-12)24-16-17(20(29)19(16)28)25-15-9-8-14(22)21(18(15)27)33(30,31)26(2)32-3/h4-9,11,24-25,27H,10H2,1-3H3/t11-/m1/s1.
What are the key properties of 6-chloro-3-[[2-[[(2R)-1-(4-fluorophenyl)propan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide?
6-chloro-3-[[2-[[(2R)-1-(4-fluorophenyl)propan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide has a molecular weight of 497.93 g/mol, XLogP of 2.75, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[[2-[[(2R)-1-(4-fluorophenyl)propan-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 44628522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).