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Chemical ID: 6207770
Chemical ID:
6207770
Name [?]:
4-[5-[[1-(4-ethylphenyl)-3-methyl-5-oxo-pyrazol-4-ylidene]methyl]-2-furyl]benzenesulfonamide
SMILES [?]:
CCc1ccc(cc1)N2C(=O)C(=Cc3ccc(o3)c4ccc(cc4)S(=O)(=O)N)C(=N2)C
InChi [?]:
InChI=1/C23H21N3O4S/c1-3-16-4-8-18(9-5-16)26-23(27)21(15(2)25-26)14-19-10-13-22(30-19)17-6-11-20(12-7-17)31(24,28)29/h4-14H,3H2,1-2H3,(H2,24,28,29)
InChi Info:
AuxInfo=1/1/N:1,31,2,4,8,20,24,5,7,15,21,23,16,13,29,3,19,6,14,22,12,17,10,28,30,9,11,26,27,18,25/E:(4,5)(6,7)(8,9)(11,12)(28,29)/CRV:31.6/rA:31nCCCCCCCCNCOCCCCCCOCCCCCCSOONCNC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;w12;s13;d14;s15;d16;s14s17;s17;s19;d20;s21;d22;d19s23;s22;d25;d25;s25;s12;s9d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H21N3O4S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.608 |
Area: | 650.134 |
Solvation: | -4.64536 |
Coulombic: | -39.0398 |
Bond Count [?]
All: | 34 |
Single: | 21 |
Double: | 13 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 435.497 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 3.78 |
LogP (Chemaxon): | 3.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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