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

C14H11Cl2F3N4O4S — CID 23151803

IUPAC2-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)NCCNc2ncc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C14H11Cl2F3N4O4S/c15-10-2-1-9(23(24)25)6-12(10)28(26,27)22-4-3-20-13-11(16)5-8(7-21-13)14(17,18)19/h1-2,5-7,22H,3-4H2,(H,20,21)
InChIKeyUKYABHJWZUIADH-UHFFFAOYSA-N
MW459.23 g/mol
LogP3.71
Rot. Bonds7

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

2-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-nitrobenzenesulfonamide (PubChem CID 23151803) has the molecular formula C14H11Cl2F3N4O4S and a molecular weight of 459.23 g/mol. Its IUPAC name is 2-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-nitrobenzenesulfonamide
PubChem CID23151803
Molecular FormulaC14H11Cl2F3N4O4S
Molecular Weight459.23 g/mol
Exact Mass457.98
IUPAC Name2-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)NCCNc2ncc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C14H11Cl2F3N4O4S/c15-10-2-1-9(23(24)25)6-12(10)28(26,27)22-4-3-20-13-11(16)5-8(7-21-13)14(17,18)19/h1-2,5-7,22H,3-4H2,(H,20,21)
InChIKeyUKYABHJWZUIADH-UHFFFAOYSA-N
XLogP3.71
TPSA114.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.23
LogP ≤ 53.71
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-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-nitrobenzenesulfonamide?
The IUPAC name of 2-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-nitrobenzenesulfonamide (CID 23151803) is 2-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-nitrobenzenesulfonamide is O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)NCCNc2ncc(C(F)(F)F)cc2Cl)c1.
What is the InChIKey of 2-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-nitrobenzenesulfonamide?
The InChIKey is UKYABHJWZUIADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2F3N4O4S/c15-10-2-1-9(23(24)25)6-12(10)28(26,27)22-4-3-20-13-11(16)5-8(7-21-13)14(17,18)19/h1-2,5-7,22H,3-4H2,(H,20,21).
What are the key properties of 2-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-nitrobenzenesulfonamide?
2-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-nitrobenzenesulfonamide has a molecular weight of 459.23 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 23151803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).