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Chemical ID: 5409062
Chemical ID:
5409062
Name [?]:
1-(3,4-difluorophenyl)sulfonyl-4-methyl-1,4-diazepane
SMILES [?]:
CN1CCCN(CC1)S(=O)(=O)c2ccc(c(c2)F)F
InChi [?]:
InChI=1/C12H16F2N2O2S/c1-15-5-2-6-16(8-7-15)19(17,18)10-3-4-11(13)12(14)9-10/h3-4,9H,2,5-8H2,1H3
InChi Info:
AuxInfo=1/0/N:1,4,13,14,3,5,8,7,17,12,15,16,19,18,2,6,10,11,9/E:(17,18)/CRV:19.6/rA:19cCNCCCNCCSOOCCCCCCFF/rB:s1;s2;s3;s4;s5;s6;s2s7;s6;d9;d9;s9;s12;d13;s14;d15;d12s16;s16;s15;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H16F2N2O2S |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 6.81477 |
Area: | 424.858 |
Solvation: | -3.80669 |
Coulombic: | -18.3007 |
Bond Count [?]
All: | 20 |
Single: | 15 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 290.331 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 1.43 |
LogP (Chemaxon): | 1.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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