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Chemical ID: 7062986
Chemical ID:
7062986
Name [?]:
N-[4-[[1-(4-pyridylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]acetamide
SMILES [?]:
CC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCc3ccccc3C2Cc4ccncc4
InChi [?]:
InChI=1/C23H23N3O3S/c1-17(27)25-20-6-8-21(9-7-20)30(28,29)26-15-12-19-4-2-3-5-22(19)23(26)16-18-10-13-24-14-11-18/h2-11,13-14,23H,12,15-16H2,1H3,(H,25,27)
InChi Info:
AuxInfo=1/1/N:1,19,20,18,21,6,10,7,9,26,30,16,27,29,15,24,2,25,17,5,8,22,23,28,4,14,3,12,13,11/E:(6,7)(8,9)(10,11)(13,14)(28,29)/CRV:30.6/rA:30cCCONCCCCCCSOONCCCCCCCCCCCCCNCC/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s8;d11;d11;s11;s14;s15;s16;s17;d18;s19;d20;d17s21;s14s22;s23;s24;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H23N3O3S |
All Atoms: | 53 |
Heavy Atoms: | 30 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.5832 |
Area: | 584.14 |
Solvation: | -4.02029 |
Coulombic: | -32.6262 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 421.513 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.64 |
LogP (Chemaxon): | 3.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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