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Chemical ID: 3954061
Chemical ID:
3954061
Name [?]:
N,N-diethyl-4-(4-phenylpiperazin-1-yl)carbonyl-benzenesulfonamide
SMILES [?]:
CCN(CC)S(=O)(=O)c1ccc(cc1)C(=O)N2CCN(CC2)c3ccccc3
InChi [?]:
InChI=1/C21H27N3O3S/c1-3-24(4-2)28(26,27)20-12-10-18(11-13-20)21(25)23-16-14-22(15-17-23)19-8-6-5-7-9-19/h5-13H,3-4,14-17H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,5,2,4,26,25,27,24,28,11,13,10,14,19,21,18,22,12,23,9,15,20,17,3,16,7,8,6/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(26,27)/CRV:28.6/rA:28nCCNCCSOOCCCCCCCONCCNCCCCCCCC/rB:s1;s2;s3;s4;s3;d6;d6;s6;s9;d10;s11;d12;d9s13;s12;d15;s15;s17;s18;s19;s20;s17s21;s20;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H27N3O3S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5748 |
Area: | 608.959 |
Solvation: | -3.64914 |
Coulombic: | -32.1198 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 401.523 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.31 |
LogP (Chemaxon): | 2.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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