Chemical ID: 5913262

CCC(C)N(Cc1ccc(cc1)OS(=O)(=O)C)C(=O)Nc2cccc(c2)Cl
Chemical ID:
5913262
Name [?]:
3-(3-chlorophenyl)-1-[(4-methylsulfonyloxyphenyl)methyl]-1-sec-butyl-urea
SMILES [?]:
CCC(C)N(Cc1ccc(cc1)OS(=O)(=O)C)C(=O)Nc2cccc(c2)Cl
InChi [?]:
InChI=1/C19H23ClN2O4S/c1-4-14(2)22(19(23)21-17-7-5-6-16(20)12-17)13-15-8-10-18(11-9-15)26-27(3,24)25/h5-12,14H,4,13H2,1-3H3,(H,21,23)
InChi Info:
AuxInfo=1/1/N:1,4,17,2,23,24,22,8,12,9,11,26,6,3,7,25,21,10,18,27,20,5,19,15,16,13,14/E:(8,9)(10,11)(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;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H23ClN2O4S
All Atoms:27
Heavy Atoms:27
Chiral Atoms:1
ZAP Information [?]
Total:10.8103
Area:582.107
Solvation:-3.74238
Coulombic:-37.5874
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

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