ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5639769

Cc1ccc(cc1)NC(=O)c2ccc(c(c2)S(=O)(=O)Nc3ccc(cc3)OC)C

Chemical ID:

5639769

Name [?]:

3-[(4-methoxyphenyl)sulfamoyl]-4-methyl-N-(p-tolyl)benzamide

SMILES [?]:

Cc1ccc(cc1)NC(=O)c2ccc(c(c2)S(=O)(=O)Nc3ccc(cc3)OC)C

InChi [?]:

InChI=1/C22H22N2O4S/c1-15-4-8-18(9-5-15)23-22(25)17-7-6-16(2)21(14-17)29(26,27)24-19-10-12-20(28-3)13-11-19/h4-14,24H,1-3H3,(H,23,25)

InChi Info:

AuxInfo=1/1/N:1,29,28,3,7,13,12,4,6,22,26,23,25,16,2,14,11,5,21,24,15,9,8,20,10,18,19,27,17/E:(4,5)(8,9)(10,11)(12,13)(26,27)/CRV:29.6/rA:29nCCCCCCCNCOCCCCCCSOONCCCCCCOCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;d12;s13;d14;d11s15;s15;d17;d17;s17;s20;s21;d22;s23;d24;d21s25;s24;s27;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₂N₂O₄S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	10.8855
Area:	617.942
Solvation:	-4.56307
Coulombic:	-41.1481

Bond Count [?]

All:	31
Single:	19
Double:	12
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	410.487
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	4.26
LogP (Chemaxon):	4.35

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