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Chemical ID: 7145743
Chemical ID:
7145743
Name [?]:
4-bromo-N-[4-(1H-pyridin-4-ylmethyl)phenyl]-benzenesulfonamide
SMILES [?]:
c1cc(ccc1Cc2cc[nH+]cc2)NS(=O)(=O)c3ccc(cc3)Br
InChi [?]:
InChI=1/C18H15BrN2O2S/c19-16-3-7-18(8-4-16)24(22,23)21-17-5-1-14(2-6-17)13-15-9-11-20-12-10-15/h1-12,21H,13H2/p+1
InChi Info:
AuxInfo=1/1/N:1,5,20,22,2,4,19,23,9,13,10,12,7,6,8,21,3,18,24,11,14,16,17,15/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(22,23)/CRV:24.6/rA:24nCCCCCCCCCCN+CCNSOOCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;d9;s10;d11;d8s12;s3;s14;d15;d15;s15;s18;d19;s20;d21;d18s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16BrN2O2S+ |
All Atoms: | 40 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -22.5509 |
Area: | 542.571 |
Solvation: | -36.1152 |
Coulombic: | -3.60764 |
Bond Count [?]
All: | 26 |
Single: | 15 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 404.302 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.23 |
LogP (Chemaxon): | 4.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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