N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-fluoro-N-prop-2-enylbenzenesulfonamide

C17H16ClF4N3O2S — CID 1479545

IUPACN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-fluoro-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(CCNc1ncc(C(F)(F)F)cc1Cl)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H16ClF4N3O2S/c1-2-8-25(28(26,27)14-5-3-13(19)4-6-14)9-7-23-16-15(18)10-12(11-24-16)17(20,21)22/h2-6,10-11H,1,7-9H2,(H,23,24)
InChIKeyDAHRQKIQYXMKHU-UHFFFAOYSA-N
MW437.85 g/mol
LogP4.18
Rot. Bonds8

About N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-fluoro-N-prop-2-enylbenzenesulfonamide

N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-fluoro-N-prop-2-enylbenzenesulfonamide (PubChem CID 1479545) has the molecular formula C17H16ClF4N3O2S and a molecular weight of 437.85 g/mol. Its IUPAC name is N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-fluoro-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-fluoro-N-prop-2-enylbenzenesulfonamide
PubChem CID1479545
Molecular FormulaC17H16ClF4N3O2S
Molecular Weight437.85 g/mol
Exact Mass437.06
IUPAC NameN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-fluoro-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(CCNc1ncc(C(F)(F)F)cc1Cl)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H16ClF4N3O2S/c1-2-8-25(28(26,27)14-5-3-13(19)4-6-14)9-7-23-16-15(18)10-12(11-24-16)17(20,21)22/h2-6,10-11H,1,7-9H2,(H,23,24)
InChIKeyDAHRQKIQYXMKHU-UHFFFAOYSA-N
XLogP4.18
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.85
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-fluoro-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-fluoro-N-prop-2-enylbenzenesulfonamide (CID 1479545) is N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-fluoro-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-fluoro-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-fluoro-N-prop-2-enylbenzenesulfonamide is C=CCN(CCNc1ncc(C(F)(F)F)cc1Cl)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-fluoro-N-prop-2-enylbenzenesulfonamide?
The InChIKey is DAHRQKIQYXMKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF4N3O2S/c1-2-8-25(28(26,27)14-5-3-13(19)4-6-14)9-7-23-16-15(18)10-12(11-24-16)17(20,21)22/h2-6,10-11H,1,7-9H2,(H,23,24).
What are the key properties of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-fluoro-N-prop-2-enylbenzenesulfonamide?
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-fluoro-N-prop-2-enylbenzenesulfonamide has a molecular weight of 437.85 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-fluoro-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 1479545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).