ChemDB: Chemical Search
Download
Chemical ID: 6419685
Chemical ID:
6419685
Name [?]:
1-[[4-(4-aminophenyl)sulfonylphenyl]aminomethyl]hexahydropyrimidine-2,4,5,6-tetrone
SMILES [?]:
c1cc(ccc1N)S(=O)(=O)c2ccc(cc2)NCN3C(=O)C(=O)C(=O)NC3=O
InChi [?]:
InChI=1/C17H14N4O6S/c18-10-1-5-12(6-2-10)28(26,27)13-7-3-11(4-8-13)19-9-21-16(24)14(22)15(23)20-17(21)25/h1-8,19H,9,18H2,(H,20,23,25)
InChi Info:
AuxInfo=1/1/N:1,5,13,15,2,4,12,16,18,6,14,3,11,22,24,20,27,7,17,26,19,23,25,21,28,9,10,8/E:(1,2)(3,4)(5,6)(7,8)(26,27)/CRV:28.6/rA:28nCCCCCCNSOOCCCCCCNCNCOCOCONCO/rB:s1;d2;s3;d4;d1s5;s6;s3;d8;d8;s8;s11;d12;s13;d14;d11s15;s14;s17;s18;s19;d20;s20;d22;s22;d24;s24;s19s26;d27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H14N4O6S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.32344 |
Area: | 585.008 |
Solvation: | -5.30176 |
Coulombic: | -89.8873 |
Bond Count [?]
All: | 30 |
Single: | 18 |
Double: | 12 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 402.382 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 10 |
XLogP: | -0.85 |
LogP (Chemaxon): | 0.86 |
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 |
---|