Chemical ID: 7045963

CC1(CC2CC(C1)(CN2S(=O)(=O)c3cc(c(nc3)Cl)Br)C)C
Chemical ID:
7045963
Name [?]:
7-[(5-bromo-6-chloro-3-pyridyl)sulfonyl]-3,3,5-trimethyl-7-azabicyclo[3.2.1]octane
SMILES [?]:
CC1(CC2CC(C1)(CN2S(=O)(=O)c3cc(c(nc3)Cl)Br)C)C
InChi [?]:
InChI=1/C15H20BrClN2O2S/c1-14(2)5-10-6-15(3,8-14)9-19(10)22(20,21)11-4-12(16)13(17)18-7-11/h4,7,10H,5-6,8-9H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,22,21,14,3,5,18,7,8,4,13,15,16,2,6,20,19,17,9,11,12,10/E:(1,2)(20,21)/CRV:22.6/rA:22cCCCCCCCCNSOOCCCCNCClBrCC/rB:s1;s2;s3;s4;s5;s2s6;s6;s4s8;s9;d10;d10;s10;s13;d14;s15;d16;d13s17;s16;s15;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H20BrClN2O2S
All Atoms:42
Heavy Atoms:22
Chiral Atoms:3
ZAP Information [?]
Total:10.9713
Area:510.574
Solvation:-1.79302
Coulombic:-13.7781
Bond Count [?]
All:24
Single:19
Double:5
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:407.754
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:4.16
LogP (Chemaxon):3.92

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Descriptor Annotations

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