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Chemical ID: 6022894
Chemical ID:
6022894
Name [?]:
N-(benzo[1,3]dioxol-5-ylmethyl)-2-[(2-chloroacetyl)-isopropyl-amino]-N-(2-thienylmethyl)acetamide
SMILES [?]:
CC(C)N(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc3cccs3)C(=O)CCl
InChi [?]:
InChI=1/C20H23ClN2O4S/c1-14(2)23(19(24)9-21)12-20(25)22(11-16-4-3-7-28-16)10-15-5-6-17-18(8-15)27-13-26-17/h3-8,14H,9-13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,22,21,11,12,23,15,27,9,19,5,17,2,10,20,13,14,25,6,28,8,4,26,7,18,16,24/E:(1,2)/rA:28nCCCNCCONCCCCCCCOCOCCCCCSCOCCl/rB:s1;s2;s2;s4;s5;d6;s6;s8;s9;s10;d11;s12;d13;d10s14;s14;s16;s13s17;s8;s19;d20;s21;d22;s20s23;s4;d25;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H23ClN2O4S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0467 |
Area: | 617.641 |
Solvation: | -5.3943 |
Coulombic: | -49.727 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 422.926 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 2.53 |
LogP (Chemaxon): | 2.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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