Chemical ID: 4040907

CC(C)(C)c1ccc(cc1)S(=O)(=O)N(CCC#N)Cc2cccnc2
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

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Descriptor Annotations

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