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Chemical ID: 4079561
Chemical ID:
4079561
Name [?]:
N-methyl-N-(3-pyridylmethyl)-4-tert-butyl-benzenesulfonamide
SMILES [?]:
CC(C)(C)c1ccc(cc1)S(=O)(=O)N(C)Cc2cccnc2
InChi [?]:
InChI=1/C17H22N2O2S/c1-17(2,3)15-7-9-16(10-8-15)22(20,21)19(4)13-14-6-5-11-18-12-14/h5-12H,13H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,4,15,19,18,6,10,7,9,20,22,16,17,5,8,2,21,14,12,13,11/E:(1,2,3)(7,8)(9,10)(20,21)/CRV:22.6/rA:22cCCCCCCCCCCSOONCCCCCCNC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;d11;s11;s14;s14;s16;s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H22N2O2S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.1218 |
Area: | 512.992 |
Solvation: | -2.70298 |
Coulombic: | -13.6777 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 318.435 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.38 |
LogP (Chemaxon): | 3.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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