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Chemical ID: 4720599
Chemical ID:
4720599
Name [?]:
3-[(4-chlorophenyl)sulfonylmethyl]-4-nitro-benzamide
SMILES [?]:
c1cc(ccc1S(=O)(=O)Cc2cc(ccc2[N+](=O)[O-])C(=O)N)Cl
InChi [?]:
InChI=1/C14H11ClN2O5S/c15-11-2-4-12(5-3-11)23(21,22)8-10-7-9(14(16)18)1-6-13(10)17(19)20/h1-7H,8H2,(H2,16,18)
InChi Info:
AuxInfo=1/1/N:14,2,4,1,5,15,12,10,13,11,3,6,16,20,23,22,17,21,18,19,8,9,7/E:(2,3)(4,5)(19,20)(21,22)/CRV:17.5,23.6/rA:23nCCCCCCSOOCCCCCCCN+OO-CONCl/rB:s1;d2;s3;d4;d1s5;s6;d7;d7;s7;s10;s11;d12;s13;d14;d11s15;s16;d17;s17;s13;d20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H11ClN2O5S |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.10223 |
Area: | 521.438 |
Solvation: | -8.93372 |
Coulombic: | -39.9699 |
Bond Count [?]
All: | 24 |
Single: | 14 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 354.766 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 2.27 |
LogP (Chemaxon): | 1.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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