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

C41H35Cl2F3N6O8S2 — CID 158119904

IUPACN-[4-chloro-2-(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)c2ccnnc2)cc1.CC(C)Oc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cnc(C(F)(F)F)nc2)cc1
InChIInChI=1S/C21H17ClF3N3O4S.C20H18ClN3O4S/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;1-13(2)28-16-4-6-17(7-5-16)29(26,27)24-19-8-3-15(21)11-18(19)20(25)14-9-10-22-23-12-14/h3-12,28H,1-2H3;3-13,24H,1-2H3
InChIKeyFRMCOZKQCUTHIG-UHFFFAOYSA-N
MW931.80 g/mol
LogP8.92
Rot. Bonds14

About N-[4-chloro-2-(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-(pyridazine-4-carbonyl)phenyl]-4-propan-2-yloxybenzenesulfonamide;N-[4-chloro-2-[2-(trifluoromethyl)pyrimidine-5-carbonyl]phenyl]-4-propan-2-yloxybenzenesulfonamide (PubChem CID 158119904) has the molecular formula C41H35Cl2F3N6O8S2 and a molecular weight of 931.80 g/mol. Its IUPAC name is N-[4-chloro-2-(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-(pyridazine-4-carbonyl)phenyl]-4-propan-2-yloxybenzenesulfonamide;N-[4-chloro-2-[2-(trifluoromethyl)pyrimidine-5-carbonyl]phenyl]-4-propan-2-yloxybenzenesulfonamide
PubChem CID158119904
Molecular FormulaC41H35Cl2F3N6O8S2
Molecular Weight931.80 g/mol
Exact Mass930.13
IUPAC NameN-[4-chloro-2-(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)c2ccnnc2)cc1.CC(C)Oc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cnc(C(F)(F)F)nc2)cc1
InChIInChI=1S/C21H17ClF3N3O4S.C20H18ClN3O4S/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;1-13(2)28-16-4-6-17(7-5-16)29(26,27)24-19-8-3-15(21)11-18(19)20(25)14-9-10-22-23-12-14/h3-12,28H,1-2H3;3-13,24H,1-2H3
InChIKeyFRMCOZKQCUTHIG-UHFFFAOYSA-N
XLogP8.92
TPSA196.50 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500931.80
LogP ≤ 58.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[4-chloro-2-(pyridazine-4-carbonyl)phenyl]-4-propan-2-yloxybenzenesulfonamide;N-[4-chloro-2-[2-(trifluoromethyl)pyrimidine-5-carbonyl]phenyl]-4-propan-2-yloxybenzenesulfonamide 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 N-[4-chloro-2-(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-(pyridazine-4-carbonyl)phenyl]-4-propan-2-yloxybenzenesulfonamide;N-[4-chloro-2-[2-(trifluoromethyl)pyrimidine-5-carbonyl]phenyl]-4-propan-2-yloxybenzenesulfonamide (CID 158119904) is N-[4-chloro-2-(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-(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-(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)c2ccnnc2)cc1.CC(C)Oc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cnc(C(F)(F)F)nc2)cc1.
What is the InChIKey of N-[4-chloro-2-(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 FRMCOZKQCUTHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N3O4S.C20H18ClN3O4S/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;1-13(2)28-16-4-6-17(7-5-16)29(26,27)24-19-8-3-15(21)11-18(19)20(25)14-9-10-22-23-12-14/h3-12,28H,1-2H3;3-13,24H,1-2H3.
What are the key properties of N-[4-chloro-2-(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-(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 931.80 g/mol, XLogP of 8.92, 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-(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 158119904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).