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Chemical ID: 5545080

COc1ccc2c(c1)occ2CC(=O)Nc3cccc(c3)S(=O)(=O)N4CCCCC4

Chemical ID:

5545080

Name [?]:

2-(6-methoxybenzofuran-3-yl)-N-[3-(1-piperidylsulfonyl)phenyl]-acetamide

SMILES [?]:

COc1ccc2c(c1)occ2CC(=O)Nc3cccc(c3)S(=O)(=O)N4CCCCC4

InChi [?]:

InChI=1/C22H24N2O5S/c1-28-18-8-9-20-16(15-29-21(20)14-18)12-22(25)23-17-6-5-7-19(13-17)30(26,27)24-10-3-2-4-11-24/h5-9,13-15H,2-4,10-12H2,1H3,(H,23,25)

InChi Info:

AuxInfo=1/1/N:1,28,27,29,18,17,19,4,5,26,30,12,21,8,10,11,16,3,20,6,7,13,15,25,14,23,24,2,9,22/E:(3,4)(10,11)(26,27)/CRV:30.6/rA:30nCOCCCCCCOCCCCONCCCCCCSOONCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6d10;s11;s12;d13;s13;s15;s16;d17;s18;d19;d16s20;s20;d22;d22;s22;s25;s26;s27;s28;s25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₄N₂O₅S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	10.05
Area:	639.895
Solvation:	-5.94735
Coulombic:	-40.1466

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	428.502
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	2.63
LogP (Chemaxon):	3.39

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