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Chemical ID: 6622427
Chemical ID:
6622427
Name [?]:
N-(3-chlorophenyl)-2-[4-[4-[(3-chlorophenyl)carbamoylmethylsulfanyl]phenyl]sulfanylphenyl]sulfanyl-acetamide
SMILES [?]:
c1cc(cc(c1)Cl)NC(=O)CSc2ccc(cc2)Sc3ccc(cc3)SCC(=O)Nc4cccc(c4)Cl
InChi [?]:
InChI=1/C28H22Cl2N2O2S3/c29-19-3-1-5-21(15-19)31-27(33)17-35-23-7-11-25(12-8-23)37-26-13-9-24(10-14-26)36-18-28(34)32-22-6-2-4-20(30)16-22/h1-16H,17-18H2,(H,31,33)(H,32,34)
InChi Info:
AuxInfo=1/1/N:1,33,6,34,2,32,14,18,22,24,15,17,21,25,4,36,11,27,5,35,3,31,13,23,16,20,9,28,7,37,8,30,10,29,12,26,19/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)/gE:(1,2)/rA:37nCCCCCCClNCOCSCCCCCCSCCCCCCSCCONCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s16;s19;s20;d21;s22;d23;d20s24;s23;s26;s27;d28;s28;s30;s31;d32;s33;d34;d31s35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H22Cl2N2O2S3 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 16.422 |
Area: | 864.29 |
Solvation: | -5.18526 |
Coulombic: | -44.784 |
Bond Count [?]
All: | 40 |
Single: | 26 |
Double: | 14 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 585.59 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 7.89 |
LogP (Chemaxon): | 8.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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