ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6636459

c1ccc(cc1)CN2CC3CC(C2)CN(C3)S(=O)(=O)c4ccc(cc4)[N+](=O)[O-]

Chemical ID:

6636459

Name [?]:

7-benzyl-3-(4-nitrophenyl)sulfonyl-3,7-diazabicyclo[3.3.1]nonane

SMILES [?]:

c1ccc(cc1)CN2CC3CC(C2)CN(C3)S(=O)(=O)c4ccc(cc4)[N+](=O)[O-]

InChi [?]:

InChI=1/C20H23N3O4S/c24-23(25)19-6-8-20(9-7-19)28(26,27)22-14-17-10-18(15-22)13-21(12-17)11-16-4-2-1-3-5-16/h1-9,17-18H,10-15H2

InChi Info:

AuxInfo=1/0/N:1,2,6,3,5,22,24,21,25,11,7,9,13,16,14,4,10,12,23,20,8,15,26,27,28,18,19,17/E:(2,3)(4,5)(6,7)(8,9)(12,13)(14,15)(17,18)(24,25)(26,27)/CRV:23.5,28.6/rA:28cCCCCCCCNCCCCCCNCSOOCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;s8s12;s12;s14;s10s15;s15;d17;d17;s17;s20;d21;s22;d23;d20s24;s23;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₃N₃O₄S
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	2

ZAP Information [?]

Total:	5.53716
Area:	548.771
Solvation:	-8.18211
Coulombic:	-22.4956

Bond Count [?]

All:	31
Single:	22
Double:	9
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	401.48
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	2.84
LogP (Chemaxon):	2.91

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value