Chemical ID: 4097523

c1ccc2c(c1)CCN(C2)S(=O)(=O)c3ccc(cc3)CCN
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

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Descriptor Annotations

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