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Chemical ID: 7367062
Chemical ID:
7367062
Name [?]:
1-pyrrolidin-1-yl-2-[4-[4-(pyrrolidin-1-ylcarbonylmethoxy)phenyl]sulfonylphenoxy]-ethanone
SMILES [?]:
c1cc(ccc1OCC(=O)N2CCCC2)S(=O)(=O)c3ccc(cc3)OCC(=O)N4CCCC4
InChi [?]:
InChI=1/C24H28N2O6S/c27-23(25-13-1-2-14-25)17-31-19-5-9-21(10-6-19)33(29,30)22-11-7-20(8-12-22)32-18-24(28)26-15-3-4-16-26/h5-12H,1-4,13-18H2
InChi Info:
AuxInfo=1/0/N:13,14,31,32,1,5,21,23,2,4,20,24,12,15,30,33,8,26,6,22,3,19,9,27,11,29,10,28,17,18,7,25,16/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)/CRV:33.6/rA:33nCCCCCCOCCONCCCCSOOCCCCCCOCCONCCCC/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;d9;s9;s11;s12;s13;s11s14;s3;d16;d16;s16;s19;d20;s21;d22;d19s23;s22;s25;s26;d27;s27;s29;s30;s31;s29s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H28N2O6S |
All Atoms: | 61 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.79663 |
Area: | 726.646 |
Solvation: | -8.36952 |
Coulombic: | -50.2552 |
Bond Count [?]
All: | 36 |
Single: | 26 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 472.555 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 8 |
XLogP: | 2.47 |
LogP (Chemaxon): | 1.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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