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Chemical ID: 4658425

CC(=NNC(=O)CN1CCN(CC1)S(=O)(=O)c2ccc(cc2)Br)c3ccc(cc3)O

Chemical ID:

4658425

Name [?]:

2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[1-(4-hydroxyphenyl)ethylideneamino]acetamide

SMILES [?]:

CC(=NNC(=O)CN1CCN(CC1)S(=O)(=O)c2ccc(cc2)Br)c3ccc(cc3)O

InChi [?]:

InChI=1/C20H23BrN4O4S/c1-15(16-2-6-18(26)7-3-16)22-23-20(27)14-24-10-12-25(13-11-24)30(28,29)19-8-4-17(21)5-9-19/h2-9,26H,10-14H2,1H3,(H,23,27)

InChi Info:

AuxInfo=1/1/N:1,25,29,19,21,26,28,18,22,9,13,10,12,7,2,24,20,27,17,5,23,3,4,8,11,30,6,15,16,14/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(28,29)/CRV:30.6/rA:30nCCNNCOCNCCNCCSOOCCCCCCBrCCCCCCO/rB:s1;w2;s3;s4;d5;s5;s7;s8;s9;s10;s11;s8s12;s11;d14;d14;s14;s17;d18;s19;d20;d17s21;s20;s2;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₃BrN₄O₄S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	10.4123
Area:	675.232
Solvation:	-6.46852
Coulombic:	-45.8024

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	495.391
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	3.03
LogP (Chemaxon):	2.34

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value