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Chemical ID: 4204152
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
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Experimental Annotations
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Descriptor Annotations
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