Chemical ID: 4741772

C=CCN(c1ccccc1C(=O)NCC(=O)O)S(=O)(=O)c2ccccc2
Chemical ID:
4741772
Name [?]:
2-[2-(allyl-phenylsulfonyl-amino)benzoyl]aminoacetic acid
SMILES [?]:
C=CCN(c1ccccc1C(=O)NCC(=O)O)S(=O)(=O)c2ccccc2
InChi [?]:
InChI=1/C18H18N2O5S/c1-2-12-20(26(24,25)14-8-4-3-5-9-14)16-11-7-6-10-15(16)18(23)19-13-17(21)22/h2-11H,1,12-13H2,(H,19,23)(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,2,24,23,25,8,7,22,26,9,6,3,14,21,10,5,15,11,13,4,16,17,12,19,20,18/E:(4,5)(8,9)(21,22)(24,25)/CRV:26.6/rA:26cCCCNCCCCCCCONCCOOSOOCCCCCC/rB:d1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;d11;s11;s13;s14;d15;s15;s4;d18;d18;s18;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H18N2O5S
All Atoms:26
Heavy Atoms:26
Chiral Atoms:1
ZAP Information [?]
Total:9.73387
Area:548.106
Solvation:-3.96879
Coulombic:-58.2493
Bond Count [?]
All:27
Single:16
Double:11
Rotors:9
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:374.412
H-Bond Donors:2
H-Bond Acceptors:7
XLogP:2.68
LogP (Chemaxon):2.03

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue