Chemical ID: 7063073

Cc1cc(c(c(c1)C)S(=O)(=O)N2CCc3ccccc3C2C4CCCN4C)C
Chemical ID:
7063073
Name [?]:
1-(1-methylpyrrolidin-2-yl)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILES [?]:
Cc1cc(c(c(c1)C)S(=O)(=O)N2CCc3ccccc3C2C4CCCN4C)C
InChi [?]:
InChI=1/C23H30N2O2S/c1-16-14-17(2)23(18(3)15-16)28(26,27)25-13-11-19-8-5-6-9-20(19)22(25)21-10-7-12-24(21)4/h5-6,8-9,14-15,21-22H,7,10-13H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,8,28,27,17,18,24,16,19,23,14,25,13,7,3,2,6,4,15,20,22,21,5,26,12,10,11,9/E:(2,3)(14,15)(17,18)(26,27)/CRV:28.6/rA:28cCCCCCCCCSOONCCCCCCCCCCCCCNCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;d9;d9;s9;s12;s13;s14;s15;d16;s17;d18;d15s19;s12s20;s21;s22;s23;s24;s22s25;s26;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H30N2O2S
All Atoms:58
Heavy Atoms:28
Chiral Atoms:4
ZAP Information [?]
Total:11.0838
Area:521.148
Solvation:-1.9449
Coulombic:-13.9948
Bond Count [?]
All:31
Single:23
Double:8
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:398.563
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:4.05
LogP (Chemaxon):4.78

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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