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Chemical ID: 6216793
Chemical ID:
6216793
Name [?]:
N-(5,5-dimethyl-7-oxo-4,6-dihydrobenzothiazol-2-yl)-4-(1-piperidylsulfonyl)benzamide
SMILES [?]:
CC1(Cc2c(sc(n2)NC(=O)c3ccc(cc3)S(=O)(=O)N4CCCCC4)C(=O)C1)C
InChi [?]:
InChI=1/C21H25N3O4S2/c1-21(2)12-16-18(17(25)13-21)29-20(22-16)23-19(26)14-6-8-15(9-7-14)30(27,28)24-10-4-3-5-11-24/h6-9H,3-5,10-13H2,1-2H3,(H,22,23,26)
InChi Info:
AuxInfo=1/1/N:1,30,24,23,25,13,17,14,16,22,26,3,29,12,15,4,27,5,10,7,2,8,9,21,28,11,19,20,6,18/E:(1,2)(4,5)(6,7)(8,9)(10,11)(27,28)/CRV:30.6/rA:30nCCCCCSCNNCOCCCCCCSOONCCCCCCOCC/rB:s1;s2;s3;d4;s5;s6;s4d7;s7;s9;d10;s10;s12;d13;s14;d15;d12s16;s15;d18;d18;s18;s21;s22;s23;s24;s21s25;s5;d27;s2s27;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H25N3O4S2 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6821 |
Area: | 643.198 |
Solvation: | -4.39788 |
Coulombic: | -41.3415 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 447.573 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.42 |
LogP (Chemaxon): | 2.56 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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