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Chemical ID: 4540414

c1cc(ccc1C=NNC(=O)CN(C2CCCCC2)S(=O)(=O)c3ccc(cc3)Br)O

Chemical ID:

4540414

Name [?]:

2-[(4-bromophenyl)sulfonyl-cyclohexyl-amino]-N-[(4-hydroxyphenyl)methyleneamino]acetamide

SMILES [?]:

c1cc(ccc1C=NNC(=O)CN(C2CCCCC2)S(=O)(=O)c3ccc(cc3)Br)O

InChi [?]:

InChI=1/C21H24BrN3O4S/c22-17-8-12-20(13-9-17)30(28,29)25(18-4-2-1-3-5-18)15-21(27)24-23-14-16-6-10-19(26)11-7-16/h6-14,18,26H,1-5,15H2,(H,24,27)

InChi Info:

AuxInfo=1/1/N:17,16,18,15,19,1,5,25,27,2,4,24,28,7,12,6,26,14,3,23,10,29,8,9,13,30,11,21,22,20/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(28,29)/CRV:30.6/rA:30cCCCCCCCNNCOCNCCCCCCSOOCCCCCCBrO/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;s9;d10;s10;s12;s13;s14;s15;s16;s17;s14s18;s13;d20;d20;s20;s23;d24;s25;d26;d23s27;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₄BrN₃O₄S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	10.9974
Area:	643.993
Solvation:	-5.10248
Coulombic:	-43.0902

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	494.403
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	5.07
LogP (Chemaxon):	4.49

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

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

Chemical Mix	Source	External ID	Descriptor	Value