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Chemical ID: 7282848

Chemical ID:

7282848

Name [?]:

2-[4-(4-bromo-2-chloro-phenyl)sulfonylpiperazin-1-yl]ethanol

SMILES [?]:

c1cc(c(cc1Br)Cl)S(=O)(=O)N2CCN(CC2)CCO

InChi [?]:

InChI=1/C12H16BrClN2O3S/c13-10-1-2-12(11(14)9-10)20(18,19)16-5-3-15(4-6-16)7-8-17/h1-2,9,17H,3-8H2

InChi Info:

AuxInfo=1/0/N:1,2,14,16,13,17,18,19,5,6,4,3,7,8,15,12,20,10,11,9/E:(3,4)(5,6)(18,19)/CRV:20.6/rA:20nCCCCCCBrClSOONCCNCCCCO/rB:s1;d2;s3;d4;d1s5;s6;s4;s3;d9;d9;s9;s12;s13;s14;s15;s12s16;s15;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₆BrClN₂O₃S
All Atoms:	36
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	8.31412
Area:	485.807
Solvation:	-3.83105
Coulombic:	-28.2749

Bond Count [?]

All:	21
Single:	16
Double:	5
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	383.69
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	1.46
LogP (Chemaxon):	1.84

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value