Chemical ID: 4177607

CCCN(CCC#N)S(=O)(=O)c1ccccc1[N+](=O)[O-]
Chemical ID:
4177607
Name [?]:
N-(2-cyanoethyl)-2-nitro-N-propyl-benzenesulfonamide
SMILES [?]:
CCCN(CCC#N)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChi [?]:
InChI=1/C12H15N3O4S/c1-2-9-14(10-5-8-13)20(18,19)12-7-4-3-6-11(12)15(16)17/h3-4,6-7H,2,5,9-10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,15,14,6,16,13,7,3,5,17,12,8,4,18,19,20,10,11,9/E:(16,17)(18,19)/CRV:15.5,20.6/rA:20cCCCNCCCNSOOCCCCCCN+OO-/rB:s1;s2;s3;s4;s5;s6;t7;s4;d9;d9;s9;s12;d13;s14;d15;d12s16;s17;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H15N3O4S
All Atoms:20
Heavy Atoms:20
Chiral Atoms:1
ZAP Information [?]
Total:2.17508
Area:475.126
Solvation:-9.70308
Coulombic:-17.8155
Bond Count [?]
All:20
Single:13
Double:6
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:297.331
H-Bond Donors:0
H-Bond Acceptors:7
XLogP:1.31
LogP (Chemaxon):2.0

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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