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Chemical ID: 3991423
Chemical ID:
3991423
Name [?]:
4-chloro-N,N-diethyl-3-nitro-benzenesulfonamide
SMILES [?]:
CCN(CC)S(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
InChi [?]:
InChI=1/C10H13ClN2O4S/c1-3-12(4-2)18(16,17)8-5-6-9(11)10(7-8)13(14)15/h5-7H,3-4H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,5,2,4,10,11,14,9,12,13,18,3,15,16,17,7,8,6/E:(1,2)(3,4)(14,15)(16,17)/CRV:13.5,18.6/rA:18nCCNCCSOOCCCCCCN+OO-Cl/rB:s1;s2;s3;s4;s3;d6;d6;s6;s9;d10;s11;d12;d9s13;s13;d15;s15;s12;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H13ClN2O4S |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.20483 |
Area: | 443.542 |
Solvation: | -7.88372 |
Coulombic: | -16.3643 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 292.74 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 2.35 |
LogP (Chemaxon): | 2.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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