Chemical ID: 4204152

CC(C)(C)NC(=O)C1Cc2ccccc2CN1S(=O)(=O)c3ccc(cc3)OC
Chemical ID:
4204152
Name [?]:
2-(4-methoxyphenyl)sulfonyl-N-tert-butyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILES [?]:
CC(C)(C)NC(=O)C1Cc2ccccc2CN1S(=O)(=O)c3ccc(cc3)OC
InChi [?]:
InChI=1/C21H26N2O4S/c1-21(2,3)22-20(24)19-13-15-7-5-6-8-16(15)14-23(19)28(25,26)18-11-9-17(27-4)10-12-18/h5-12,19H,13-14H2,1-4H3,(H,22,24)
InChi Info:
AuxInfo=1/1/N:1,3,4,28,12,13,11,14,23,25,22,26,9,16,10,15,24,21,8,6,2,5,17,7,19,20,27,18/E:(1,2,3)(9,10)(11,12)(25,26)/CRV:28.6/rA:28cCCCCNCOCCCCCCCCCNSOOCCCCCCOC/rB:s1;s2;s2;s2;s5;d6;s6;s8;s9;s10;d11;s12;d13;d10s14;s15;s8s16;s17;d18;d18;s18;s21;d22;s23;d24;d21s25;s24;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H26N2O4S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:2
ZAP Information [?]
Total:10.0538
Area:564.503
Solvation:-4.05878
Coulombic:-37.068
Bond Count [?]
All:30
Single:21
Double:9
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:402.508
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:3.16
LogP (Chemaxon):2.63

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue