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Chemical ID: 4040907
Chemical ID:
4040907
Name [?]:
N-(2-cyanoethyl)-N-(3-pyridylmethyl)-4-tert-butyl-benzenesulfonamide
SMILES [?]:
CC(C)(C)c1ccc(cc1)S(=O)(=O)N(CCC#N)Cc2cccnc2
InChi [?]:
InChI=1/C19H23N3O2S/c1-19(2,3)17-7-9-18(10-8-17)25(23,24)22(13-5-11-20)15-16-6-4-12-21-14-16/h4,6-10,12,14H,5,13,15H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,22,16,21,6,10,7,9,17,23,15,25,19,20,5,8,2,18,24,14,12,13,11/E:(1,2,3)(7,8)(9,10)(23,24)/CRV:25.6/rA:25cCCCCCCCCCCSOONCCCNCCCCCNC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;d11;s11;s14;s15;s16;t17;s14;s19;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H23N3O2S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.7376 |
Area: | 575.086 |
Solvation: | -3.63957 |
Coulombic: | -15.3715 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 357.471 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.04 |
LogP (Chemaxon): | 3.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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