ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5094474

Cc1ccc(cc1)S(=O)(=O)N(CCc2ccccc2)CC(=O)NN=Cc3ccncc3

Chemical ID:

5094474

Name [?]:

2-(phenethyl-(p-tolylsulfonyl)amino)-N-(4-pyridylmethyleneamino)acetamide

SMILES [?]:

Cc1ccc(cc1)S(=O)(=O)N(CCc2ccccc2)CC(=O)NN=Cc3ccncc3

InChi [?]:

InChI=1/C23H24N4O3S/c1-19-7-9-22(10-8-19)31(29,30)27(16-13-20-5-3-2-4-6-20)18-23(28)26-25-17-21-11-14-24-15-12-21/h2-12,14-15,17H,13,16,18H2,1H3,(H,26,28)

InChi Info:

AuxInfo=1/1/N:1,17,16,18,15,19,3,7,4,6,27,31,13,28,30,12,25,20,2,14,26,5,21,29,24,23,11,22,9,10,8/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(29,30)/CRV:31.6/rA:31cCCCCCCCSOONCCCCCCCCCCONNCCCCNCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;d8;s8;s11;s12;s13;s14;d15;s16;d17;d14s18;s11;s20;d21;s21;s23;w24;s25;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₄N₄O₃S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	11.4462
Area:	672.352
Solvation:	-5.36258
Coulombic:	-31.5292

Bond Count [?]

All:	33
Single:	20
Double:	13
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	436.528
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	3.9
LogP (Chemaxon):	3.58

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