Chemical ID: 7284721

CN(CC1COc2ccccc2O1)c3ccc(cc3[N+](=O)[O-])S(=O)(=O)N4CCCC4
Chemical ID:
7284721
Name [?]:
N-(7,10-dioxabicyclo[4.4.0]deca-2,4,11-trien-8-ylmethyl)-N-methyl-2-nitro-4-pyrrolidin-1-ylsulfonyl-aniline
SMILES [?]:
CN(CC1COc2ccccc2O1)c3ccc(cc3[N+](=O)[O-])S(=O)(=O)N4CCCC4
InChi [?]:
InChI=1/C20H23N3O6S/c1-21(13-15-14-28-19-6-2-3-7-20(19)29-15)17-9-8-16(12-18(17)23(24)25)30(26,27)22-10-4-5-11-22/h2-3,6-9,12,15H,4-5,10-11,13-14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,9,10,28,29,8,11,16,15,27,30,18,3,5,4,17,14,19,7,12,2,26,20,21,22,24,25,6,13,23/E:(4,5)(10,11)(24,25)(26,27)/CRV:23.5,30.6/rA:30cCNCCCOCCCCCCOCCCCCCN+OO-SOONCCCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s4s12;s2;s14;d15;s16;d17;d14s18;s19;d20;s20;s17;d23;d23;s23;s26;s27;s28;s26s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H23N3O6S
All Atoms:53
Heavy Atoms:30
Chiral Atoms:2
ZAP Information [?]
Total:3.20054
Area:619.257
Solvation:-12.2809
Coulombic:-37.6575
Bond Count [?]
All:33
Single:24
Double:9
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:433.479
H-Bond Donors:0
H-Bond Acceptors:9
XLogP:3.06
LogP (Chemaxon):2.97

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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