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Chemical ID: 5172596
Chemical ID:
5172596
Name [?]:
4-chloro-3-nitro-N-propyl-benzenesulfonamide
SMILES [?]:
CCCNS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
InChi [?]:
InChI=1/C9H11ClN2O4S/c1-2-5-11-17(15,16)7-3-4-8(10)9(6-7)12(13)14/h3-4,6,11H,2,5H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,9,10,3,13,8,11,12,17,4,14,15,16,6,7,5/E:(13,14)(15,16)/CRV:12.5,17.6/rA:17nCCCNSOOCCCCCCN+OO-Cl/rB:s1;s2;s3;s4;d5;d5;s5;s8;d9;s10;d11;d8s12;s12;d14;s14;s11;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H11ClN2O4S |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.03656 |
Area: | 443.096 |
Solvation: | -8.04084 |
Coulombic: | -21.0582 |
Bond Count [?]
All: | 17 |
Single: | 11 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 278.713 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.04 |
LogP (Chemaxon): | 2.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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