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Chemical ID: 3941158
Chemical ID:
3941158
Name [?]:
1-[4-(dimethylsulfamoyl)phenyl]sulfonyl-N-phenethyl-pyrrolidine-2-carboxamide
SMILES [?]:
CN(C)S(=O)(=O)c1ccc(cc1)S(=O)(=O)N2CCCC2C(=O)NCCc3ccccc3
InChi [?]:
InChI=1/C21H27N3O5S2/c1-23(2)30(26,27)18-10-12-19(13-11-18)31(28,29)24-16-6-9-20(24)21(25)22-15-14-17-7-4-3-5-8-17/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3,(H,22,25)
InChi Info:
AuxInfo=1/1/N:1,3,29,28,30,18,27,31,19,8,12,9,11,25,24,17,26,7,10,20,21,23,2,16,22,5,6,14,15,4,13/E:(1,2)(4,5)(7,8)(10,11)(12,13)(26,27)(28,29)/CRV:30.6,31.6/rA:31cCNCSOOCCCCCCSOONCCCCCONCCCCCCCC/rB:s1;s2;s2;d4;d4;s4;s7;d8;s9;d10;d7s11;s10;d13;d13;s13;s16;s17;s18;s16s19;s20;d21;s21;s23;s24;s25;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H27N3O5S2 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 11.3264 |
Area: | 686.905 |
Solvation: | -5.84624 |
Coulombic: | -34.7198 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 465.588 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 1.85 |
LogP (Chemaxon): | 1.77 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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