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Chemical ID: 5545278

COc1ccc2c(c1)occ2CC(=O)Nc3ccc(cc3)S(=O)(=O)N4CCCC4

Chemical ID:

5545278

Name [?]:

2-(6-methoxybenzofuran-3-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-acetamide

SMILES [?]:

COc1ccc2c(c1)occ2CC(=O)Nc3ccc(cc3)S(=O)(=O)N4CCCC4

InChi [?]:

InChI=1/C21H22N2O5S/c1-27-17-6-9-19-15(14-28-20(19)13-17)12-21(24)22-16-4-7-18(8-5-16)29(25,26)23-10-2-3-11-23/h4-9,13-14H,2-3,10-12H2,1H3,(H,22,24)

InChi Info:

AuxInfo=1/1/N:1,27,28,17,21,4,18,20,5,26,29,12,8,10,11,16,3,19,6,7,13,15,25,14,23,24,2,9,22/E:(2,3)(4,5)(7,8)(10,11)(25,26)/CRV:29.6/rA:29nCOCCCCCCOCCCCONCCCCCCSOONCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6d10;s11;s12;d13;s13;s15;s16;d17;s18;d19;d16s20;s19;d22;d22;s22;s25;s26;s27;s25s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₂N₂O₅S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	9.57773
Area:	627.341
Solvation:	-6.10578
Coulombic:	-39.722

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	414.476
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	2.28
LogP (Chemaxon):	3.0

Name Annotations

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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