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Chemical ID: 4346191
Chemical ID:
4346191
Name [?]:
N-(2-adamantyl)-3-nitro-benzenesulfonamide
SMILES [?]:
c1cc(cc(c1)S(=O)(=O)NC2C3CC4CC(C3)CC2C4)[N+](=O)[O-]
InChi [?]:
InChI=1/C16H20N2O4S/c19-18(20)14-2-1-3-15(9-14)23(21,22)17-16-12-5-10-4-11(7-12)8-13(16)6-10/h1-3,9-13,16-17H,4-8H2
InChi Info:
AuxInfo=1/0/N:1,2,6,15,13,20,17,18,4,14,16,12,19,3,5,11,10,21,22,23,8,9,7/E:(5,6,7,8)(10,11)(12,13)(19,20)(21,22)/CRV:18.5,23.6/rA:23nCCCCCCSOONCCCCCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s5;d7;d7;s7;s10;s11;s12;s13;s14;s15;s12s16;s16;s11s18;s14s19;s3;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H20N2O4S |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.57438 |
Area: | 482.305 |
Solvation: | -7.48325 |
Coulombic: | -23.4306 |
Bond Count [?]
All: | 26 |
Single: | 20 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 336.407 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.4 |
LogP (Chemaxon): | 2.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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