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Chemical ID: 7432529
Chemical ID:
7432529
Name [?]:
N-[(2-phenylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]benzenesulfonamide
SMILES [?]:
c1ccc(cc1)S(=O)(=O)NCC2c3ccccc3CCN2S(=O)(=O)c4ccccc4
InChi [?]:
InChI=1/C22H22N2O4S2/c25-29(26,19-10-3-1-4-11-19)23-17-22-21-14-8-7-9-18(21)15-16-24(22)30(27,28)20-12-5-2-6-13-20/h1-14,22-23H,15-17H2
InChi Info:
AuxInfo=1/0/N:1,28,2,6,27,29,16,15,17,3,5,26,30,14,19,20,11,18,4,25,13,12,10,21,8,9,23,24,7,22/E:(3,4)(5,6)(10,11)(12,13)(25,26)(27,28)/CRV:29.6,30.6/rA:30cCCCCCCSOONCCCCCCCCCCNSOOCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;d7;d7;s7;s10;s11;s12;s13;d14;s15;d16;d13s17;s18;s19;s12s20;s21;d22;d22;s22;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22N2O4S2 |
All Atoms: | 52 |
Heavy Atoms: | 30 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 11.0546 |
Area: | 573.846 |
Solvation: | -3.29159 |
Coulombic: | -23.4577 |
Bond Count [?]
All: | 33 |
Single: | 20 |
Double: | 13 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 442.553 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.43 |
LogP (Chemaxon): | 3.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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