Chemical ID: 4921591

c1ccc(cc1)CNS(=O)(=O)CC2=NC3C=CC=CC3N=C2
Chemical ID:
4921591
Name [?]:
1-(4a,8a-dihydroquinoxalin-2-yl)-N-benzyl-methanesulfonamide
SMILES [?]:
c1ccc(cc1)CNS(=O)(=O)CC2=NC3C=CC=CC3N=C2
InChi [?]:
InChI=1/C16H17N3O2S/c20-22(21,18-10-13-6-2-1-3-7-13)12-14-11-17-15-8-4-5-9-16(15)19-14/h1-9,11,15-16,18H,10,12H2
InChi Info:
AuxInfo=1/0/N:1,2,6,18,17,3,5,19,16,7,22,12,4,13,20,15,21,8,14,10,11,9/E:(2,3)(6,7)(20,21)/CRV:22.6/rA:22cCCCCCCCNSOOCCNCCCCCCNC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;d9;s9;s12;d13;s14;s15;d16;s17;d18;s15s19;s20;s13d21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H17N3O2S
All Atoms:22
Heavy Atoms:22
Chiral Atoms:2
ZAP Information [?]
Total:8.13547
Area:509.893
Solvation:-4.61186
Coulombic:-22.8316
Bond Count [?]
All:24
Single:15
Double:9
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:315.391
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:0.54
LogP (Chemaxon):2.67

Name Annotations

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Descriptor Annotations

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