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Chemical ID: 4639785
Chemical ID:
4639785
Name [?]:
N-(benzo[1,3]dioxol-5-ylmethyleneamino)-2-[(4-methoxyphenyl)sulfonyl-phenethyl-amino]-acetamide
SMILES [?]:
COc1ccc(cc1)S(=O)(=O)N(CCc2ccccc2)CC(=O)NN=Cc3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C25H25N3O6S/c1-32-21-8-10-22(11-9-21)35(30,31)28(14-13-19-5-3-2-4-6-19)17-25(29)27-26-16-20-7-12-23-24(15-20)34-18-33-23/h2-12,15-16H,13-14,17-18H2,1H3,(H,27,29)
InChi Info:
AuxInfo=1/1/N:1,18,17,19,16,20,28,4,8,5,7,29,14,13,32,26,21,34,15,27,3,6,30,31,22,25,24,12,23,10,11,2,35,33,9/E:(3,4)(5,6)(8,9)(10,11)(30,31)/CRV:35.6/rA:35cCOCCCCCCSOONCCCCCCCCCCONNCCCCCCCOCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;d9;s9;s12;s13;s14;s15;d16;s17;d18;d15s19;s12;s21;d22;s22;s24;w25;s26;s27;d28;s29;d30;d27s31;s31;s33;s30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H25N3O6S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.6449 |
Area: | 723.748 |
Solvation: | -7.44882 |
Coulombic: | -49.9513 |
Bond Count [?]
All: | 38 |
Single: | 25 |
Double: | 13 |
Rotors: | 11 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 495.549 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 4.39 |
LogP (Chemaxon): | 3.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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