Chemical ID: 3990411

CC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCc3ccccc3C2CC(=O)O
Chemical ID:
3990411
Name [?]:
2-[2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
SMILES [?]:
CC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCc3ccccc3C2CC(=O)O
InChi [?]:
InChI=1/C19H20N2O5S/c1-13(22)20-15-6-8-16(9-7-15)27(25,26)21-11-10-14-4-2-3-5-17(14)18(21)12-19(23)24/h2-9,18H,10-12H2,1H3,(H,20,22)(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,19,20,18,21,6,10,7,9,16,15,24,2,17,5,8,22,23,25,4,14,3,26,27,12,13,11/E:(6,7)(8,9)(23,24)(25,26)/CRV:27.6/rA:27cCCONCCCCCCSOONCCCCCCCCCCCOO/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;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H20N2O5S
All Atoms:27
Heavy Atoms:27
Chiral Atoms:2
ZAP Information [?]
Total:8.97331
Area:551.669
Solvation:-4.81842
Coulombic:-52.2603
Bond Count [?]
All:29
Single:19
Double:10
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:388.439
H-Bond Donors:2
H-Bond Acceptors:7
XLogP:1.56
LogP (Chemaxon):2.05

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Descriptor Annotations

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