N-[4-chloro-2-[6-(trifluoromethyl)pyridazine-4-carbonyl]phenyl]-4-propan-2-yloxybenzenesulfonamide;N-[4-chloro-2-[2-(trifluoromethyl)pyrimidine-5-carbonyl]phenyl]-4-propan-2-yloxybenzenesulfonamide

C42H34Cl2F6N6O8S2 — CID 157467726

IUPACN-[4-chloro-2-[6-(trifluoromethyl)pyridazine-4-carbonyl]phenyl]-4-propan-2-yloxybenzenesulfonamide;N-[4-chloro-2-[2-(trifluoromethyl)pyrimidine-5-carbonyl]phenyl]-4-propan-2-yloxybenzenesulfonamide
SMILESCC(C)Oc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cnc(C(F)(F)F)nc2)cc1.CC(C)Oc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cnnc(C(F)(F)F)c2)cc1
InChIInChI=1S/2C21H17ClF3N3O4S/c1-12(2)32-15-4-6-16(7-5-15)33(30,31)28-18-8-3-14(22)9-17(18)19(29)13-10-26-20(27-11-13)21(23,24)25;1-12(2)32-15-4-6-16(7-5-15)33(30,31)28-18-8-3-14(22)10-17(18)20(29)13-9-19(21(23,24)25)27-26-11-13/h2*3-12,28H,1-2H3
InChIKeyBURDQROEKRSROC-UHFFFAOYSA-N
MW999.80 g/mol
LogP9.94
Rot. Bonds14

About N-[4-chloro-2-[6-(trifluoromethyl)pyridazine-4-carbonyl]phenyl]-4-propan-2-yloxybenzenesulfonamide;N-[4-chloro-2-[2-(trifluoromethyl)pyrimidine-5-carbonyl]phenyl]-4-propan-2-yloxybenzenesulfonamide

N-[4-chloro-2-[6-(trifluoromethyl)pyridazine-4-carbonyl]phenyl]-4-propan-2-yloxybenzenesulfonamide;N-[4-chloro-2-[2-(trifluoromethyl)pyrimidine-5-carbonyl]phenyl]-4-propan-2-yloxybenzenesulfonamide (PubChem CID 157467726) has the molecular formula C42H34Cl2F6N6O8S2 and a molecular weight of 999.80 g/mol. Its IUPAC name is N-[4-chloro-2-[6-(trifluoromethyl)pyridazine-4-carbonyl]phenyl]-4-propan-2-yloxybenzenesulfonamide;N-[4-chloro-2-[2-(trifluoromethyl)pyrimidine-5-carbonyl]phenyl]-4-propan-2-yloxybenzenesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-2-[6-(trifluoromethyl)pyridazine-4-carbonyl]phenyl]-4-propan-2-yloxybenzenesulfonamide;N-[4-chloro-2-[2-(trifluoromethyl)pyrimidine-5-carbonyl]phenyl]-4-propan-2-yloxybenzenesulfonamide
PubChem CID157467726
Molecular FormulaC42H34Cl2F6N6O8S2
Molecular Weight999.80 g/mol
Exact Mass998.12
IUPAC NameN-[4-chloro-2-[6-(trifluoromethyl)pyridazine-4-carbonyl]phenyl]-4-propan-2-yloxybenzenesulfonamide;N-[4-chloro-2-[2-(trifluoromethyl)pyrimidine-5-carbonyl]phenyl]-4-propan-2-yloxybenzenesulfonamide
SMILESCC(C)Oc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cnc(C(F)(F)F)nc2)cc1.CC(C)Oc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cnnc(C(F)(F)F)c2)cc1
InChIInChI=1S/2C21H17ClF3N3O4S/c1-12(2)32-15-4-6-16(7-5-15)33(30,31)28-18-8-3-14(22)9-17(18)19(29)13-10-26-20(27-11-13)21(23,24)25;1-12(2)32-15-4-6-16(7-5-15)33(30,31)28-18-8-3-14(22)10-17(18)20(29)13-9-19(21(23,24)25)27-26-11-13/h2*3-12,28H,1-2H3
InChIKeyBURDQROEKRSROC-UHFFFAOYSA-N
XLogP9.94
TPSA196.50 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500999.80
LogP ≤ 59.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[6-(trifluoromethyl)pyridazine-4-carbonyl]phenyl]-4-propan-2-yloxybenzenesulfonamide;N-[4-chloro-2-[2-(trifluoromethyl)pyrimidine-5-carbonyl]phenyl]-4-propan-2-yloxybenzenesulfonamide?
The IUPAC name of N-[4-chloro-2-[6-(trifluoromethyl)pyridazine-4-carbonyl]phenyl]-4-propan-2-yloxybenzenesulfonamide;N-[4-chloro-2-[2-(trifluoromethyl)pyrimidine-5-carbonyl]phenyl]-4-propan-2-yloxybenzenesulfonamide (CID 157467726) is N-[4-chloro-2-[6-(trifluoromethyl)pyridazine-4-carbonyl]phenyl]-4-propan-2-yloxybenzenesulfonamide;N-[4-chloro-2-[2-(trifluoromethyl)pyrimidine-5-carbonyl]phenyl]-4-propan-2-yloxybenzenesulfonamide.
What is the SMILES notation for N-[4-chloro-2-[6-(trifluoromethyl)pyridazine-4-carbonyl]phenyl]-4-propan-2-yloxybenzenesulfonamide;N-[4-chloro-2-[2-(trifluoromethyl)pyrimidine-5-carbonyl]phenyl]-4-propan-2-yloxybenzenesulfonamide?
The canonical SMILES for N-[4-chloro-2-[6-(trifluoromethyl)pyridazine-4-carbonyl]phenyl]-4-propan-2-yloxybenzenesulfonamide;N-[4-chloro-2-[2-(trifluoromethyl)pyrimidine-5-carbonyl]phenyl]-4-propan-2-yloxybenzenesulfonamide is CC(C)Oc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cnc(C(F)(F)F)nc2)cc1.CC(C)Oc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cnnc(C(F)(F)F)c2)cc1.
What is the InChIKey of N-[4-chloro-2-[6-(trifluoromethyl)pyridazine-4-carbonyl]phenyl]-4-propan-2-yloxybenzenesulfonamide;N-[4-chloro-2-[2-(trifluoromethyl)pyrimidine-5-carbonyl]phenyl]-4-propan-2-yloxybenzenesulfonamide?
The InChIKey is BURDQROEKRSROC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H17ClF3N3O4S/c1-12(2)32-15-4-6-16(7-5-15)33(30,31)28-18-8-3-14(22)9-17(18)19(29)13-10-26-20(27-11-13)21(23,24)25;1-12(2)32-15-4-6-16(7-5-15)33(30,31)28-18-8-3-14(22)10-17(18)20(29)13-9-19(21(23,24)25)27-26-11-13/h2*3-12,28H,1-2H3.
What are the key properties of N-[4-chloro-2-[6-(trifluoromethyl)pyridazine-4-carbonyl]phenyl]-4-propan-2-yloxybenzenesulfonamide;N-[4-chloro-2-[2-(trifluoromethyl)pyrimidine-5-carbonyl]phenyl]-4-propan-2-yloxybenzenesulfonamide?
N-[4-chloro-2-[6-(trifluoromethyl)pyridazine-4-carbonyl]phenyl]-4-propan-2-yloxybenzenesulfonamide;N-[4-chloro-2-[2-(trifluoromethyl)pyrimidine-5-carbonyl]phenyl]-4-propan-2-yloxybenzenesulfonamide has a molecular weight of 999.80 g/mol, XLogP of 9.94, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-[6-(trifluoromethyl)pyridazine-4-carbonyl]phenyl]-4-propan-2-yloxybenzenesulfonamide;N-[4-chloro-2-[2-(trifluoromethyl)pyrimidine-5-carbonyl]phenyl]-4-propan-2-yloxybenzenesulfonamide is sourced from PubChem (CID 157467726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).