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Chemical ID: 5809536
Chemical ID:
5809536
Name [?]:
N-(1-adamantylmethyl)-2-chloro-5-nitro-benzenesulfonamide
SMILES [?]:
c1cc(c(cc1[N+](=O)[O-])S(=O)(=O)NCC23CC4CC(C2)CC(C4)C3)Cl
InChi [?]:
InChI=1/C17H21ClN2O4S/c18-15-2-1-14(20(21)22)6-16(15)25(23,24)19-10-17-7-11-3-12(8-17)5-13(4-11)9-17/h1-2,6,11-13,19H,3-5,7-10H2
InChi Info:
AuxInfo=1/0/N:1,2,18,21,23,5,20,16,24,14,19,17,22,6,3,4,15,25,13,7,8,9,11,12,10/E:(3,4,5)(7,8,9)(11,12,13)(21,22)(23,24)/CRV:20.5,25.6/rA:25nCCCCCCN+OO-SOONCCCCCCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s4;d10;d10;s10;s13;s14;s15;s16;s17;s18;s15s19;s19;s21;s17s22;s15s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H21ClN2O4S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.49594 |
Area: | 526.61 |
Solvation: | -7.6693 |
Coulombic: | -22.5364 |
Bond Count [?]
All: | 28 |
Single: | 22 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 384.878 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.95 |
LogP (Chemaxon): | 3.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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