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Chemical ID: 5178773
Chemical ID:
5178773
Name [?]:
N-(3-fluorophenyl)-N-[(4-methylpiperazin-1-yl)carbonylmethyl]methanesulfonamide
SMILES [?]:
CN1CCN(CC1)C(=O)CN(c2cccc(c2)F)S(=O)(=O)C
InChi [?]:
InChI=1/C14H20FN3O3S/c1-16-6-8-17(9-7-16)14(19)11-18(22(2,20)21)13-5-3-4-12(15)10-13/h3-5,10H,6-9,11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,22,14,15,13,3,7,4,6,17,10,16,12,8,18,2,5,11,9,20,21,19/E:(6,7)(8,9)(20,21)/CRV:22.6/rA:22cCNCCNCCCOCNCCCCCCFSOOC/rB:s1;s2;s3;s4;s5;s2s6;s5;d8;s8;s10;s11;s12;d13;s14;d15;d12s16;s16;s11;d19;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H20FN3O3S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.709 |
Area: | 492.453 |
Solvation: | -4.60233 |
Coulombic: | -28.9269 |
Bond Count [?]
All: | 23 |
Single: | 17 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 329.391 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 0.94 |
LogP (Chemaxon): | -0.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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