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Chemical ID: 5178803
Chemical ID:
5178803
Name [?]:
N-(4-ethylphenyl)-N-[(4-methylpiperazin-1-yl)carbonylmethyl]methanesulfonamide
SMILES [?]:
CCc1ccc(cc1)N(CC(=O)N2CCN(CC2)C)S(=O)(=O)C
InChi [?]:
InChI=1/C16H25N3O3S/c1-4-14-5-7-15(8-6-14)19(23(3,21)22)13-16(20)18-11-9-17(2)10-12-18/h5-8H,4,9-13H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,19,23,2,4,8,5,7,15,17,14,18,10,3,6,11,16,13,9,12,21,22,20/E:(5,6)(7,8)(9,10)(11,12)(21,22)/CRV:23.6/rA:23cCCCCCCCCNCCONCCNCCCSOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s11;s13;s14;s15;s16;s13s17;s16;s9;d20;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H25N3O3S |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.04238 |
Area: | 530.959 |
Solvation: | -5.2316 |
Coulombic: | -24.6468 |
Bond Count [?]
All: | 24 |
Single: | 18 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 339.454 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 1.68 |
LogP (Chemaxon): | 0.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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