Chemical ID: 7184406

c1cc(sc1)CN2C(=O)CC(C2=O)[NH2+]CCc3ccc(cc3)S(=O)(=O)N
Chemical ID:
7184406
Name [?]:
[2,5-dioxo-1-(2-thienylmethyl)pyrrolidin-3-yl]-[2-(4-sulfamoylphenyl)ethyl]ammonium
SMILES [?]:
c1cc(sc1)CN2C(=O)CC(C2=O)[NH2+]CCc3ccc(cc3)S(=O)(=O)N
InChi [?]:
InChI=1/C17H19N3O4S2/c18-26(23,24)14-5-3-12(4-6-14)7-8-19-15-10-16(21)20(17(15)22)11-13-2-1-9-25-13/h1-6,9,15,19H,7-8,10-11H2,(H2,18,23,24)/p+1
InChi Info:
AuxInfo=1/1/N:1,2,18,22,19,21,16,15,5,10,6,17,3,20,11,8,12,26,14,7,9,13,24,25,4,23/E:(3,4)(5,6)(23,24)/CRV:26.6/rA:26cCCCSCCNCOCCCON+CCCCCCCCSOON/rB:s1;d2;s3;d1s4;s3;s6;s7;d8;s8;s10;s7s11;d12;s11;s14;s15;s16;s17;d18;s19;d20;d17s21;s20;d23;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H20N3O4S2+
All Atoms:46
Heavy Atoms:26
Chiral Atoms:1
ZAP Information [?]
Total:-27.0142
Area:600.352
Solvation:-42.023
Coulombic:3.37562
Bond Count [?]
All:28
Single:19
Double:9
Rotors:7
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:394.491
H-Bond Donors:4
H-Bond Acceptors:7
XLogP:0.26
LogP (Chemaxon):0.54

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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