5-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]-N-cyclohexyl-2-methylbenzenesulfonamide

C28H27ClF2N4O3S — CID 5292454

IUPAC5-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]-N-cyclohexyl-2-methylbenzenesulfonamide
SMILESCc1ccc(-c2nnc(Nc3ccc(OC(F)(F)Cl)cc3)c3ccccc23)cc1S(=O)(=O)NC1CCCCC1
InChIInChI=1S/C28H27ClF2N4O3S/c1-18-11-12-19(17-25(18)39(36,37)35-21-7-3-2-4-8-21)26-23-9-5-6-10-24(23)27(34-33-26)32-20-13-15-22(16-14-20)38-28(29,30)31/h5-6,9-17,21,35H,2-4,7-8H2,1H3,(H,32,34)
InChIKeyASLHODGFYKIIMJ-UHFFFAOYSA-N
MW573.07 g/mol
LogP7.13
Rot. Bonds8

About 5-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]-N-cyclohexyl-2-methylbenzenesulfonamide

5-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]-N-cyclohexyl-2-methylbenzenesulfonamide (PubChem CID 5292454) has the molecular formula C28H27ClF2N4O3S and a molecular weight of 573.07 g/mol. Its IUPAC name is 5-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]-N-cyclohexyl-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]-N-cyclohexyl-2-methylbenzenesulfonamide
PubChem CID5292454
Molecular FormulaC28H27ClF2N4O3S
Molecular Weight573.07 g/mol
Exact Mass572.15
IUPAC Name5-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]-N-cyclohexyl-2-methylbenzenesulfonamide
SMILESCc1ccc(-c2nnc(Nc3ccc(OC(F)(F)Cl)cc3)c3ccccc23)cc1S(=O)(=O)NC1CCCCC1
InChIInChI=1S/C28H27ClF2N4O3S/c1-18-11-12-19(17-25(18)39(36,37)35-21-7-3-2-4-8-21)26-23-9-5-6-10-24(23)27(34-33-26)32-20-13-15-22(16-14-20)38-28(29,30)31/h5-6,9-17,21,35H,2-4,7-8H2,1H3,(H,32,34)
InChIKeyASLHODGFYKIIMJ-UHFFFAOYSA-N
XLogP7.13
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.07
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]-N-cyclohexyl-2-methylbenzenesulfonamide?
The IUPAC name of 5-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]-N-cyclohexyl-2-methylbenzenesulfonamide (CID 5292454) is 5-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]-N-cyclohexyl-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]-N-cyclohexyl-2-methylbenzenesulfonamide?
The canonical SMILES for 5-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]-N-cyclohexyl-2-methylbenzenesulfonamide is Cc1ccc(-c2nnc(Nc3ccc(OC(F)(F)Cl)cc3)c3ccccc23)cc1S(=O)(=O)NC1CCCCC1.
What is the InChIKey of 5-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]-N-cyclohexyl-2-methylbenzenesulfonamide?
The InChIKey is ASLHODGFYKIIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF2N4O3S/c1-18-11-12-19(17-25(18)39(36,37)35-21-7-3-2-4-8-21)26-23-9-5-6-10-24(23)27(34-33-26)32-20-13-15-22(16-14-20)38-28(29,30)31/h5-6,9-17,21,35H,2-4,7-8H2,1H3,(H,32,34).
What are the key properties of 5-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]-N-cyclohexyl-2-methylbenzenesulfonamide?
5-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]-N-cyclohexyl-2-methylbenzenesulfonamide has a molecular weight of 573.07 g/mol, XLogP of 7.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]-N-cyclohexyl-2-methylbenzenesulfonamide is sourced from PubChem (CID 5292454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).