4-chloro-N-[[5-chloro-2-(2-methoxybenzoyl)-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide

C22H17Cl2F3N2O5S — CID 91029842

IUPAC4-chloro-N-[[5-chloro-2-(2-methoxybenzoyl)-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCOc1ccccc1C(=O)c1ncc(Cl)cc1C(NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)OC
InChIInChI=1S/C22H17Cl2F3N2O5S/c1-33-18-6-4-3-5-14(18)20(30)19-15(9-12(23)11-28-19)21(34-2)29-35(31,32)13-7-8-17(24)16(10-13)22(25,26)27/h3-11,21,29H,1-2H3
InChIKeyQSHZRFSASLHTLI-UHFFFAOYSA-N
MW549.35 g/mol
LogP5.27
Rot. Bonds8

About 4-chloro-N-[[5-chloro-2-(2-methoxybenzoyl)-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide

4-chloro-N-[[5-chloro-2-(2-methoxybenzoyl)-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 91029842) has the molecular formula C22H17Cl2F3N2O5S and a molecular weight of 549.35 g/mol. Its IUPAC name is 4-chloro-N-[[5-chloro-2-(2-methoxybenzoyl)-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[[5-chloro-2-(2-methoxybenzoyl)-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID91029842
Molecular FormulaC22H17Cl2F3N2O5S
Molecular Weight549.35 g/mol
Exact Mass548.02
IUPAC Name4-chloro-N-[[5-chloro-2-(2-methoxybenzoyl)-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCOc1ccccc1C(=O)c1ncc(Cl)cc1C(NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)OC
InChIInChI=1S/C22H17Cl2F3N2O5S/c1-33-18-6-4-3-5-14(18)20(30)19-15(9-12(23)11-28-19)21(34-2)29-35(31,32)13-7-8-17(24)16(10-13)22(25,26)27/h3-11,21,29H,1-2H3
InChIKeyQSHZRFSASLHTLI-UHFFFAOYSA-N
XLogP5.27
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.35
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[5-chloro-2-(2-methoxybenzoyl)-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[[5-chloro-2-(2-methoxybenzoyl)-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide (CID 91029842) is 4-chloro-N-[[5-chloro-2-(2-methoxybenzoyl)-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[[5-chloro-2-(2-methoxybenzoyl)-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[[5-chloro-2-(2-methoxybenzoyl)-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide is COc1ccccc1C(=O)c1ncc(Cl)cc1C(NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)OC.
What is the InChIKey of 4-chloro-N-[[5-chloro-2-(2-methoxybenzoyl)-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is QSHZRFSASLHTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2F3N2O5S/c1-33-18-6-4-3-5-14(18)20(30)19-15(9-12(23)11-28-19)21(34-2)29-35(31,32)13-7-8-17(24)16(10-13)22(25,26)27/h3-11,21,29H,1-2H3.
What are the key properties of 4-chloro-N-[[5-chloro-2-(2-methoxybenzoyl)-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-[[5-chloro-2-(2-methoxybenzoyl)-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 549.35 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[5-chloro-2-(2-methoxybenzoyl)-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 91029842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).