ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4399090

Cc1ccc(cc1NC(=O)CN(c2ccc(cc2)Oc3ccccc3)S(=O)(=O)C)C(=O)OC

Chemical ID:

4399090

Name [?]:

methyl 4-methyl-3-[2-[methylsulfonyl-(4-phenoxyphenyl)-amino]acetyl]amino-benzoate

SMILES [?]:

Cc1ccc(cc1NC(=O)CN(c2ccc(cc2)Oc3ccccc3)S(=O)(=O)C)C(=O)OC

InChi [?]:

InChI=1/C24H24N2O6S/c1-17-9-10-18(24(28)31-2)15-22(17)25-23(27)16-26(33(3,29)30)19-11-13-21(14-12-19)32-20-7-5-4-6-8-20/h4-15H,16H2,1-3H3,(H,25,27)

InChi Info:

AuxInfo=1/1/N:1,33,29,23,22,24,21,25,3,4,14,18,15,17,6,11,2,5,13,20,16,7,9,30,8,12,10,31,27,28,32,19,26/E:(5,6)(7,8)(11,12)(13,14)(29,30)/CRV:33.6/rA:33cCCCCCCCNCOCNCCCCCCOCCCCCCSOOCCOOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s16;s19;s20;d21;s22;d23;d20s24;s12;d26;d26;s26;s5;d30;s30;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₄N₂O₆S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	11.7066
Area:	691.921
Solvation:	-5.59142
Coulombic:	-53.5394

Bond Count [?]

All:	35
Single:	22
Double:	13
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	468.523
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	4.21
LogP (Chemaxon):	2.68

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