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Chemical ID: 4097523
Chemical ID:
4097523
Name [?]:
2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]ethanamine
SMILES [?]:
c1ccc2c(c1)CCN(C2)S(=O)(=O)c3ccc(cc3)CCN
InChi [?]:
InChI=1/C17H20N2O2S/c18-11-9-14-5-7-17(8-6-14)22(20,21)19-12-10-15-3-1-2-4-16(15)13-19/h1-8H,9-13,18H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,16,18,15,19,20,7,21,8,10,17,5,4,14,22,9,12,13,11/E:(5,6)(7,8)(20,21)/CRV:22.6/rA:22cCCCCCCCCNCSOOCCCCCCCCN/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s4s9;s9;d11;d11;s11;s14;d15;s16;d17;d14s18;s17;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H20N2O2S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.2801 |
Area: | 509.642 |
Solvation: | -2.46094 |
Coulombic: | -21.6381 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 316.419 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 1.95 |
LogP (Chemaxon): | 2.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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