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Chemical ID: 6206051
Chemical ID:
6206051
Name [?]:
N-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)-1-propanoyl-indoline-5-sulfonamide
SMILES [?]:
CCC(=O)N1CCc2c1ccc(c2)S(=O)(=O)Nc3ccc4c(c3)OCCO4
InChi [?]:
InChI=1/C19H20N2O5S/c1-2-19(22)21-8-7-13-11-15(4-5-16(13)21)27(23,24)20-14-3-6-17-18(12-14)26-10-9-25-17/h3-6,11-12,20H,2,7-10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,19,11,10,20,7,6,26,25,13,23,8,18,12,9,21,22,3,17,5,4,15,16,27,24,14/E:(23,24)/CRV:27.6/rA:27nCCCONCCCCCCCCSOONCCCCCCOCCO/rB:s1;s2;d3;s3;s5;s6;s7;s5s8;d9;s10;d11;d8s12;s12;d14;d14;s14;s17;s18;d19;s20;d21;d18s22;s22;s24;s25;s21s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H20N2O5S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.37247 |
Area: | 563.654 |
Solvation: | -4.71887 |
Coulombic: | -42.2966 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 388.439 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 1.83 |
LogP (Chemaxon): | 1.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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