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Chemical ID: 5513170

C=CCn1c(nnc1SCC(=O)Nc2cccc(c2)S(=O)(=O)N)COc3ccc(cc3)F

Chemical ID:

5513170

Name [?]:

2-[[4-allyl-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-sulfamoylphenyl)-acetamide

SMILES [?]:

C=CCn1c(nnc1SCC(=O)Nc2cccc(c2)S(=O)(=O)N)COc3ccc(cc3)F

InChi [?]:

InChI=1/C20H20FN5O4S2/c1-2-10-26-18(12-30-16-8-6-14(21)7-9-16)24-25-20(26)31-13-19(27)23-15-4-3-5-17(11-15)32(22,28)29/h2-9,11H,1,10,12-13H2,(H,23,27)(H2,22,28,29)

InChi Info:

AuxInfo=1/1/N:1,2,16,15,17,28,30,27,31,3,19,24,10,29,14,26,18,5,11,8,32,23,13,6,7,4,12,21,22,25,9,20/E:(6,7)(8,9)(28,29)/CRV:32.6/rA:32nCCCNCNNCSCCONCCCCCCSOONCOCCCCCCF/rB:d1;s2;s3;s4;d5;s6;s4d7;s8;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s18;d20;d20;s20;s5;s24;s25;s26;d27;s28;d29;d26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₀FN₅O₄S₂
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	10.8609
Area:	701.031
Solvation:	-6.66491
Coulombic:	-59.7459

Bond Count [?]

All:	34
Single:	22
Double:	12
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	477.535
H-Bond Donors:	3
H-Bond Acceptors:	6
XLogP:	3.45
LogP (Chemaxon):	2.3

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