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

C15H13Cl2F3N4O4S — CID 23152101

IUPAC2-chloro-N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-5-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)NCCCNc2ncc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C15H13Cl2F3N4O4S/c16-11-3-2-10(24(25)26)7-13(11)29(27,28)23-5-1-4-21-14-12(17)6-9(8-22-14)15(18,19)20/h2-3,6-8,23H,1,4-5H2,(H,21,22)
InChIKeyJLPCDHVPEGLNPA-UHFFFAOYSA-N
MW473.26 g/mol
LogP4.10
Rot. Bonds8

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

2-chloro-N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-5-nitrobenzenesulfonamide (PubChem CID 23152101) has the molecular formula C15H13Cl2F3N4O4S and a molecular weight of 473.26 g/mol. Its IUPAC name is 2-chloro-N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-5-nitrobenzenesulfonamide
PubChem CID23152101
Molecular FormulaC15H13Cl2F3N4O4S
Molecular Weight473.26 g/mol
Exact Mass472.00
IUPAC Name2-chloro-N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-5-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)NCCCNc2ncc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C15H13Cl2F3N4O4S/c16-11-3-2-10(24(25)26)7-13(11)29(27,28)23-5-1-4-21-14-12(17)6-9(8-22-14)15(18,19)20/h2-3,6-8,23H,1,4-5H2,(H,21,22)
InChIKeyJLPCDHVPEGLNPA-UHFFFAOYSA-N
XLogP4.10
TPSA114.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.26
LogP ≤ 54.10
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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Related Compounds

1-(2-chloro-5-nitrophenyl)sulfonyl-N-(5-methylpyridin-2-yl)piperidine-4-carboxamide
CID 4847604
N'-(2-chloro-5-nitrophenyl)sulfonyl-N-pyridin-3-ylbenzenecarboximidamide
CID 6263990
N-(5-chloropyridin-2-yl)-3-nitrobenzenesulfonamide
CID 2886168
3-Chloro-N-(3-chloro-4-methylsulfonyl-2,6-dinitrophenyl)-5-(trifluoromethyl)pyridin-2-amine
CID 183128
Benzenesulfonamide, 2-chloro-4-((3-chloro-5-(trifluoromethyl)-2-pyridinyl)amino)-N,N-diethyl-3,5-dinitro-
CID 183129
1-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(4-methyl-3-nitrophenyl)sulfonylpiperazine
CID 2741631
4-chloro-3-nitro-N'-[5-(trifluoromethyl)-2-pyridinyl]benzenesulfonohydrazide
CID 4856169
N'-(2-chloro-5-nitrophenyl)sulfonyl-N-pyridin-3-ylbenzenecarboximidamide
CID 5076453
1-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 2741629
2-chloro-N-[4-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino]butyl]-5-nitrobenzenesulfonamide
CID 23151790
2-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino]ethyl]-5-nitrobenzenesulfonamide
CID 23151803
2-chloro-N-[3-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino]-2,2-dimethylpropyl]-5-nitrobenzenesulfonamide
CID 23151890

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-5-nitrobenzenesulfonamide?
The IUPAC name of 2-chloro-N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-5-nitrobenzenesulfonamide (CID 23152101) is 2-chloro-N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-chloro-N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-5-nitrobenzenesulfonamide is O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)NCCCNc2ncc(C(F)(F)F)cc2Cl)c1.
What is the InChIKey of 2-chloro-N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-5-nitrobenzenesulfonamide?
The InChIKey is JLPCDHVPEGLNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2F3N4O4S/c16-11-3-2-10(24(25)26)7-13(11)29(27,28)23-5-1-4-21-14-12(17)6-9(8-22-14)15(18,19)20/h2-3,6-8,23H,1,4-5H2,(H,21,22).
What are the key properties of 2-chloro-N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-5-nitrobenzenesulfonamide?
2-chloro-N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-5-nitrobenzenesulfonamide has a molecular weight of 473.26 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 23152101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).