Chemical ID: 7251747

CCOc1ccc(cc1OC)CN(C)S(=O)(=O)c2ccc(c(c2)Br)OC
Chemical ID:
7251747
Name [?]:
3-bromo-N-[(4-ethoxy-3-methoxy-phenyl)methyl]-4-methoxy-N-methyl-benzenesulfonamide
SMILES [?]:
CCOc1ccc(cc1OC)CN(C)S(=O)(=O)c2ccc(c(c2)Br)OC
InChi [?]:
InChI=1/C18H22BrNO5S/c1-5-25-17-8-6-13(10-18(17)24-4)12-20(2)26(21,22)14-7-9-16(23-3)15(19)11-14/h6-11H,5,12H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,14,26,11,2,6,19,5,20,8,23,12,7,18,22,21,4,9,24,13,16,17,25,10,3,15/E:(21,22)/CRV:26.6/rA:26cCCOCCCCCCOCCNCSOOCCCCCCBrOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s7;s12;s13;s13;d15;d15;s15;s18;d19;s20;d21;d18s22;s22;s21;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H22BrNO5S
All Atoms:48
Heavy Atoms:26
Chiral Atoms:1
ZAP Information [?]
Total:7.91493
Area:595.539
Solvation:-6.97355
Coulombic:-28.4029
Bond Count [?]
All:27
Single:19
Double:8
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:444.341
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:3.52
LogP (Chemaxon):3.33

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Descriptor Annotations

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