Chemical ID: 6477344

CC1(C2CCC1(C(=O)C2)CS(=O)(=O)N3CCN(CC3)C(c4ccccc4)c5ccccc5)C
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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