2-chloro-N-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butyl]-5-nitrobenzenesulfonamide

C16H15Cl2F3N4O4S — CID 23151790

IUPAC2-chloro-N-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butyl]-5-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)NCCCCNc2ncc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C16H15Cl2F3N4O4S/c17-12-4-3-11(25(26)27)8-14(12)30(28,29)24-6-2-1-5-22-15-13(18)7-10(9-23-15)16(19,20)21/h3-4,7-9,24H,1-2,5-6H2,(H,22,23)
InChIKeyUOQJXSJDKAVLKO-UHFFFAOYSA-N
MW487.29 g/mol
LogP4.49
Rot. Bonds9

About 2-chloro-N-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butyl]-5-nitrobenzenesulfonamide

2-chloro-N-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butyl]-5-nitrobenzenesulfonamide (PubChem CID 23151790) has the molecular formula C16H15Cl2F3N4O4S and a molecular weight of 487.29 g/mol. Its IUPAC name is 2-chloro-N-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butyl]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butyl]-5-nitrobenzenesulfonamide
PubChem CID23151790
Molecular FormulaC16H15Cl2F3N4O4S
Molecular Weight487.29 g/mol
Exact Mass486.01
IUPAC Name2-chloro-N-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butyl]-5-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)NCCCCNc2ncc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C16H15Cl2F3N4O4S/c17-12-4-3-11(25(26)27)8-14(12)30(28,29)24-6-2-1-5-22-15-13(18)7-10(9-23-15)16(19,20)21/h3-4,7-9,24H,1-2,5-6H2,(H,22,23)
InChIKeyUOQJXSJDKAVLKO-UHFFFAOYSA-N
XLogP4.49
TPSA114.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.29
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 2-chloro-N-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butyl]-5-nitrobenzenesulfonamide?
The IUPAC name of 2-chloro-N-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butyl]-5-nitrobenzenesulfonamide (CID 23151790) is 2-chloro-N-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butyl]-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butyl]-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-chloro-N-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butyl]-5-nitrobenzenesulfonamide is O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)NCCCCNc2ncc(C(F)(F)F)cc2Cl)c1.
What is the InChIKey of 2-chloro-N-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butyl]-5-nitrobenzenesulfonamide?
The InChIKey is UOQJXSJDKAVLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2F3N4O4S/c17-12-4-3-11(25(26)27)8-14(12)30(28,29)24-6-2-1-5-22-15-13(18)7-10(9-23-15)16(19,20)21/h3-4,7-9,24H,1-2,5-6H2,(H,22,23).
What are the key properties of 2-chloro-N-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butyl]-5-nitrobenzenesulfonamide?
2-chloro-N-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butyl]-5-nitrobenzenesulfonamide has a molecular weight of 487.29 g/mol, XLogP of 4.49, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butyl]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 23151790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).