ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4071515

Chemical ID:

4071515

Name [?]:

1-(5-bromo-2-methoxy-phenyl)sulfonyl-4-methyl-piperazine

SMILES [?]:

CN1CCN(CC1)S(=O)(=O)c2cc(ccc2OC)Br

InChi [?]:

InChI=1/C12H17BrN2O3S/c1-14-5-7-15(8-6-14)19(16,17)12-9-10(13)3-4-11(12)18-2/h3-4,9H,5-8H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,18,14,15,3,7,4,6,12,13,16,11,19,2,5,9,10,17,8/E:(5,6)(7,8)(16,17)/CRV:19.6/rA:19nCNCCNCCSOOCCCCCCOCBr/rB:s1;s2;s3;s4;s5;s2s6;s5;d8;d8;s8;s11;d12;s13;d14;d11s15;s16;s17;s13;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₇BrN₂O₃S
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	7.70841
Area:	446.571
Solvation:	-3.45587
Coulombic:	-18.8619

Bond Count [?]

All:	20
Single:	15
Double:	5
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	349.245
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	1.47
LogP (Chemaxon):	1.51

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