ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4746182

Chemical ID:

4746182

Name [?]:

N-(2,4-difluorophenyl)-4-fluoro-3,5-dimethyl-benzenesulfonamide

SMILES [?]:

Cc1cc(cc(c1F)C)S(=O)(=O)Nc2ccc(cc2F)F

InChi [?]:

InChI=1/C14H12F3NO2S/c1-8-5-11(6-9(2)14(8)17)21(19,20)18-13-4-3-10(15)7-12(13)16/h3-7,18H,1-2H3

InChi Info:

AuxInfo=1/0/N:1,9,16,15,3,5,18,2,6,17,4,19,14,7,21,20,8,13,11,12,10/E:(1,2)(5,6)(8,9)(19,20)/CRV:21.6/rA:21nCCCCCCCFCSOONCCCCCCFF/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s4;d10;d10;s10;s13;s14;d15;s16;d17;d14s18;s19;s17;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₂F₃NO₂S
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	7.13723
Area:	447.275
Solvation:	-4.04465
Coulombic:	-22.6683

Bond Count [?]

All:	22
Single:	14
Double:	8
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	315.312
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	3.65
LogP (Chemaxon):	3.96

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value