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Chemical ID: 4540403

COc1cccc(c1O)C=NNC(=O)CN(C2CCCCC2)S(=O)(=O)c3ccc(cc3)Br

Chemical ID:

4540403

Name [?]:

2-[(4-bromophenyl)sulfonyl-cyclohexyl-amino]-N-[(2-hydroxy-3-methoxy-phenyl)methyleneamino]acetamide

SMILES [?]:

COc1cccc(c1O)C=NNC(=O)CN(C2CCCCC2)S(=O)(=O)c3ccc(cc3)Br

InChi [?]:

InChI=1/C22H26BrN3O5S/c1-31-20-9-5-6-16(22(20)28)14-24-25-21(27)15-26(18-7-3-2-4-8-18)32(29,30)19-12-10-17(23)11-13-19/h5-6,9-14,18,28H,2-4,7-8,15H2,1H3,(H,25,27)

InChi Info:

AuxInfo=1/1/N:1,20,19,21,5,6,18,22,4,28,30,27,31,10,15,7,29,17,26,3,13,8,32,11,12,16,14,9,24,25,2,23/E:(3,4)(7,8)(10,11)(12,13)(29,30)/CRV:32.6/rA:32cCOCCCCCCOCNNCOCNCCCCCCSOOCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s7;w10;s11;s12;d13;s13;s15;s16;s17;s18;s19;s20;s17s21;s16;d23;d23;s23;s26;d27;s28;d29;d26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₆BrN₃O₅S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	10.3792
Area:	676.248
Solvation:	-6.52701
Coulombic:	-50.1879

Bond Count [?]

All:	34
Single:	24
Double:	10
Rotors:	9
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	524.429
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	4.98
LogP (Chemaxon):	4.24

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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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value