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Chemical ID: 4076033
Chemical ID:
4076033
Name [?]:
N,N-bis(2-cyanoethyl)-3,4-dimethoxy-benzenesulfonamide
SMILES [?]:
COc1ccc(cc1OC)S(=O)(=O)N(CCC#N)CCC#N
InChi [?]:
InChI=1/C14H17N3O4S/c1-20-13-6-5-12(11-14(13)21-2)22(18,19)17(9-3-7-15)10-4-8-16/h5-6,11H,3-4,9-10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,16,20,5,4,17,21,15,19,7,6,3,8,18,22,14,12,13,2,9,11/E:(3,4)(7,8)(9,10)(15,16)(18,19)/CRV:22.6/rA:22nCOCCCCCCOCSOONCCCNCCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;d11;s11;s14;s15;s16;t17;s14;s19;s20;t21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H17N3O4S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.48534 |
Area: | 538.294 |
Solvation: | -6.97202 |
Coulombic: | -23.4182 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 5 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 323.369 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | -0.03 |
LogP (Chemaxon): | 0.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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