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Chemical ID: 4072155
Chemical ID:
4072155
Name [?]:
1-methyl-4-[2-(trifluoromethoxy)phenyl]sulfonyl-1,4-diazepane
SMILES [?]:
CN1CCCN(CC1)S(=O)(=O)c2ccccc2OC(F)(F)F
InChi [?]:
InChI=1/C13H17F3N2O3S/c1-17-7-4-8-18(10-9-17)22(19,20)12-6-3-2-5-11(12)21-13(14,15)16/h2-3,5-6H,4,7-10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,15,14,4,16,13,3,5,8,7,17,12,19,20,21,22,2,6,10,11,18,9/E:(14,15,16)(19,20)/CRV:22.6/rA:22cCNCCCNCCSOOCCCCCCOCFFF/rB:s1;s2;s3;s4;s5;s6;s2s7;s6;d9;d9;s9;s12;d13;s14;d15;d12s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H17F3N2O3S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 8.86693 |
Area: | 450.383 |
Solvation: | -2.39264 |
Coulombic: | -44.7086 |
Bond Count [?]
All: | 23 |
Single: | 18 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 338.347 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.28 |
LogP (Chemaxon): | 1.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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