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Chemical ID: 4044986
Chemical ID:
4044986
Name [?]:
4-(1,1-dimethylpropyl)-N-(6-methyl-2-pyridyl)-benzenesulfonamide
SMILES [?]:
CCC(C)(C)c1ccc(cc1)S(=O)(=O)Nc2cccc(n2)C
InChi [?]:
InChI=1/C17H22N2O2S/c1-5-17(3,4)14-9-11-15(12-10-14)22(20,21)19-16-8-6-7-13(2)18-16/h6-12H,5H2,1-4H3,(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,22,4,5,2,18,19,17,7,11,8,10,20,6,9,16,3,21,15,13,14,12/E:(3,4)(9,10)(11,12)(20,21)/CRV:22.6/rA:22nCCCCCCCCCCCSOONCCCCCNC/rB:s1;s2;s3;s3;s3;s6;d7;s8;d9;d6s10;s9;d12;d12;s12;s15;s16;d17;s18;d19;d16s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H22N2O2S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0922 |
Area: | 502.052 |
Solvation: | -2.45912 |
Coulombic: | -18.601 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 318.435 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.89 |
LogP (Chemaxon): | 3.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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