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Chemical ID: 6477344
Chemical ID:
6477344
Name [?]:
1-[(4-benzhydrylpiperazin-1-yl)sulfonylmethyl]-7,7-dimethyl-norbornan-2-one
SMILES [?]:
CC1(C2CCC1(C(=O)C2)CS(=O)(=O)N3CCN(CC3)C(c4ccccc4)c5ccccc5)C
InChi [?]:
InChI=1/C27H34N2O3S/c1-26(2)23-13-14-27(26,24(30)19-23)20-33(31,32)29-17-15-28(16-18-29)25(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-12,23,25H,13-20H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,33,24,30,23,25,29,31,22,26,28,32,4,5,16,18,15,19,9,10,21,27,3,7,20,2,6,17,14,8,12,13,11/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(15,16)(17,18)(21,22)(31,32)/CRV:33.6/rA:33cCCCCCCCOCCSOONCCNCCCCCCCCCCCCCCCC/rB:s1;s2;s3;s4;s2s5;s6;d7;s3s7;s6;s10;d11;d11;s11;s14;s15;s16;s17;s14s18;s17;s20;s21;d22;s23;d24;d21s25;s20;s27;d28;s29;d30;d27s31;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H34N2O3S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 11.6788 |
Area: | 662.147 |
Solvation: | -4.87485 |
Coulombic: | -20.0051 |
Bond Count [?]
All: | 37 |
Single: | 28 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 466.637 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.01 |
LogP (Chemaxon): | 4.88 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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