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Chemical ID: 5913257
Chemical ID:
5913257
Name [?]:
3-(4-chlorophenyl)-1-[(4-methylsulfonyloxyphenyl)methyl]-1-sec-butyl-urea
SMILES [?]:
CCC(C)N(Cc1ccc(cc1)OS(=O)(=O)C)C(=O)Nc2ccc(cc2)Cl
InChi [?]:
InChI=1/C19H23ClN2O4S/c1-4-14(2)22(19(23)21-17-9-7-16(20)8-10-17)13-15-5-11-18(12-6-15)26-27(3,24)25/h5-12,14H,4,13H2,1-3H3,(H,21,23)
InChi Info:
AuxInfo=1/1/N:1,4,17,2,8,12,23,25,22,26,9,11,6,3,7,24,21,10,18,27,20,5,19,15,16,13,14/E:(5,6)(7,8)(9,10)(11,12)(24,25)/CRV:27.6/rA:27cCCCCNCCCCCCCOSOOCCONCCCCCCCl/rB:s1;s2;s3;s3;s5;s6;s7;d8;s9;d10;d7s11;s10;s13;d14;d14;s14;s5;d18;s18;s20;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H23ClN2O4S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.7977 |
Area: | 582.426 |
Solvation: | -3.76297 |
Coulombic: | -37.5541 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 410.916 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.14 |
LogP (Chemaxon): | 4.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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