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Chemical ID: 5819022
Chemical ID:
5819022
Name [?]:
4-[[2-(cyclohexyl-(p-tolylsulfonyl)amino)acetyl]aminoiminomethyl]benzoic acid
SMILES [?]:
Cc1ccc(cc1)S(=O)(=O)N(CC(=O)NN=Cc2ccc(cc2)C(=O)O)C3CCCCC3
InChi [?]:
InChI=1/C23H27N3O5S/c1-17-7-13-21(14-8-17)32(30,31)26(20-5-3-2-4-6-20)16-22(27)25-24-15-18-9-11-19(12-10-18)23(28)29/h7-15,20H,2-6,16H2,1H3,(H,25,27)(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,30,29,31,28,32,3,7,19,23,20,22,4,6,17,12,2,18,21,27,5,13,24,16,15,11,14,25,26,9,10,8/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(28,29)(30,31)/CRV:32.6/rA:32cCCCCCCCSOONCCONNCCCCCCCCOOCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;d8;s8;s11;s12;d13;s13;s15;w16;s17;s18;d19;s20;d21;d18s22;s21;d24;s24;s11;s27;s28;s29;s30;s27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H27N3O5S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.0579 |
Area: | 681.515 |
Solvation: | -5.97996 |
Coulombic: | -53.9405 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 457.544 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 4.73 |
LogP (Chemaxon): | 3.96 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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