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Chemical ID: 7062952
Chemical ID:
7062952
Name [?]:
methyl [4-[[1-(4-pyridyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]aminoformate
SMILES [?]:
COC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCc3ccccc3C2c4ccncc4
InChi [?]:
InChI=1/C22H21N3O4S/c1-29-22(26)24-18-6-8-19(9-7-18)30(27,28)25-15-12-16-4-2-3-5-20(16)21(25)17-10-13-23-14-11-17/h2-11,13-14,21H,12,15H2,1H3,(H,24,26)
InChi Info:
AuxInfo=1/1/N:1,20,21,19,22,7,11,8,10,26,30,17,27,29,16,18,25,6,9,23,24,3,28,5,15,4,13,14,2,12/E:(6,7)(8,9)(10,11)(13,14)(27,28)/CRV:30.6/rA:30cCOCONCCCCCCSOONCCCCCCCCCCCCNCC/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;d6s10;s9;d12;d12;s12;s15;s16;s17;s18;d19;s20;d21;d18s22;s15s23;s24;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21N3O4S |
All Atoms: | 51 |
Heavy Atoms: | 30 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.7281 |
Area: | 597.866 |
Solvation: | -4.21852 |
Coulombic: | -45.6784 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 423.486 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.41 |
LogP (Chemaxon): | 3.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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