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Chemical ID: 5404220
Chemical ID:
5404220
Name [?]:
2,5-dibromo-N-(2-cyanoethyl)-N-methyl-benzenesulfonamide
SMILES [?]:
CN(CCC#N)S(=O)(=O)c1cc(ccc1Br)Br
InChi [?]:
InChI=1/C10H10Br2N2O2S/c1-14(6-2-5-13)17(15,16)10-7-8(11)3-4-9(10)12/h3-4,7H,2,6H2,1H3
InChi Info:
AuxInfo=1/0/N:1,4,13,14,5,3,11,12,15,10,17,16,6,2,8,9,7/E:(15,16)/CRV:17.6/rA:17cCNCCCNSOOCCCCCCBrBr/rB:s1;s2;s3;s4;t5;s2;d7;d7;s7;s10;d11;s12;d13;d10s14;s15;s12;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H10Br2N2O2S |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.67069 |
Area: | 452.934 |
Solvation: | -2.65266 |
Coulombic: | -9.08975 |
Bond Count [?]
All: | 17 |
Single: | 11 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 382.073 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.36 |
LogP (Chemaxon): | 2.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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