4-chloro-N-[5-chloro-2-[(2-chloro-6-nitrophenyl)-hydroxymethyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide

C21H15Cl3F3N3O6S — CID 87091687

IUPAC4-chloro-N-[5-chloro-2-[(2-chloro-6-nitrophenyl)-hydroxymethyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide
SMILESCOCN(c1cc(Cl)cnc1C(O)c1c(Cl)cccc1[N+](=O)[O-])S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C21H15Cl3F3N3O6S/c1-36-10-29(37(34,35)12-5-6-14(23)13(8-12)21(25,26)27)17-7-11(22)9-28-19(17)20(31)18-15(24)3-2-4-16(18)30(32)33/h2-9,20,31H,10H2,1H3
InChIKeyCLXKJNNHLFOKOE-UHFFFAOYSA-N
MW600.79 g/mol
LogP5.85
Rot. Bonds8

About 4-chloro-N-[5-chloro-2-[(2-chloro-6-nitrophenyl)-hydroxymethyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide

4-chloro-N-[5-chloro-2-[(2-chloro-6-nitrophenyl)-hydroxymethyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 87091687) has the molecular formula C21H15Cl3F3N3O6S and a molecular weight of 600.79 g/mol. Its IUPAC name is 4-chloro-N-[5-chloro-2-[(2-chloro-6-nitrophenyl)-hydroxymethyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[5-chloro-2-[(2-chloro-6-nitrophenyl)-hydroxymethyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide
PubChem CID87091687
Molecular FormulaC21H15Cl3F3N3O6S
Molecular Weight600.79 g/mol
Exact Mass598.97
IUPAC Name4-chloro-N-[5-chloro-2-[(2-chloro-6-nitrophenyl)-hydroxymethyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide
SMILESCOCN(c1cc(Cl)cnc1C(O)c1c(Cl)cccc1[N+](=O)[O-])S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C21H15Cl3F3N3O6S/c1-36-10-29(37(34,35)12-5-6-14(23)13(8-12)21(25,26)27)17-7-11(22)9-28-19(17)20(31)18-15(24)3-2-4-16(18)30(32)33/h2-9,20,31H,10H2,1H3
InChIKeyCLXKJNNHLFOKOE-UHFFFAOYSA-N
XLogP5.85
TPSA122.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.79
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_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 4-chloro-N-[5-chloro-2-[(2-chloro-6-nitrophenyl)-hydroxymethyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[5-chloro-2-[(2-chloro-6-nitrophenyl)-hydroxymethyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide (CID 87091687) is 4-chloro-N-[5-chloro-2-[(2-chloro-6-nitrophenyl)-hydroxymethyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[5-chloro-2-[(2-chloro-6-nitrophenyl)-hydroxymethyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[5-chloro-2-[(2-chloro-6-nitrophenyl)-hydroxymethyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide is COCN(c1cc(Cl)cnc1C(O)c1c(Cl)cccc1[N+](=O)[O-])S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-N-[5-chloro-2-[(2-chloro-6-nitrophenyl)-hydroxymethyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is CLXKJNNHLFOKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl3F3N3O6S/c1-36-10-29(37(34,35)12-5-6-14(23)13(8-12)21(25,26)27)17-7-11(22)9-28-19(17)20(31)18-15(24)3-2-4-16(18)30(32)33/h2-9,20,31H,10H2,1H3.
What are the key properties of 4-chloro-N-[5-chloro-2-[(2-chloro-6-nitrophenyl)-hydroxymethyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-[5-chloro-2-[(2-chloro-6-nitrophenyl)-hydroxymethyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 600.79 g/mol, XLogP of 5.85, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-chloro-2-[(2-chloro-6-nitrophenyl)-hydroxymethyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 87091687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).