Chemical ID: 4799730

CCOc1ccc(cc1)CN(C2CCS(=O)(=O)C2)C(=O)c3ccccc3OCC
Chemical ID:
4799730
Name [?]:
N-(1,1-dioxothiolan-3-yl)-2-ethoxy-N-[(4-ethoxyphenyl)methyl]benzamide
SMILES [?]:
CCOc1ccc(cc1)CN(C2CCS(=O)(=O)C2)C(=O)c3ccccc3OCC
InChi [?]:
InChI=1/C22H27NO5S/c1-3-27-19-11-9-17(10-12-19)15-23(18-13-14-29(25,26)16-18)22(24)20-7-5-6-8-21(20)28-4-2/h5-12,18H,3-4,13-16H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,29,2,28,23,24,22,25,6,8,5,9,13,14,10,18,7,12,4,21,26,19,11,20,16,17,3,27,15/E:(9,10)(11,12)(25,26)/CRV:29.6/rA:29cCCOCCCCCCCNCCCSOOCCOCCCCCCOCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;s11;s12;s13;s14;d15;d15;s12s15;s11;d19;s19;s21;d22;s23;d24;d21s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H27NO5S
All Atoms:29
Heavy Atoms:29
Chiral Atoms:1
ZAP Information [?]
Total:9.01351
Area:622.523
Solvation:-6.54957
Coulombic:-34.1083
Bond Count [?]
All:31
Single:22
Double:9
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:417.52
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:3.89
LogP (Chemaxon):1.93

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Descriptor Annotations

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