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Chemical ID: 5297986

C=CCn1c(nnc1SCC(=O)Nc2ccc(cc2)S(=O)(=O)N)COc3ccccc3

Chemical ID:

5297986

Name [?]:

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

SMILES [?]:

C=CCn1c(nnc1SCC(=O)Nc2ccc(cc2)S(=O)(=O)N)COc3ccccc3

InChi [?]:

InChI=1/C20H21N5O4S2/c1-2-12-25-18(13-29-16-6-4-3-5-7-16)23-24-20(25)30-14-19(26)22-15-8-10-17(11-9-15)31(21,27)28/h2-11H,1,12-14H2,(H,22,26)(H2,21,27,28)

InChi Info:

AuxInfo=1/1/N:1,2,29,28,30,27,31,15,19,16,18,3,24,10,14,26,17,5,11,8,23,13,6,7,4,12,21,22,25,9,20/E:(4,5)(6,7)(8,9)(10,11)(27,28)/CRV:31.6/rA:31nCCCNCNNCSCCONCCCCCCSOONCOCCCCCC/rB:d1;s2;s3;s4;d5;s6;s4d7;s8;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;d20;d20;s20;s5;s24;s25;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₁N₅O₄S₂
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	11.5763
Area:	692.32
Solvation:	-5.73166
Coulombic:	-57.1832

Bond Count [?]

All:	33
Single:	21
Double:	12
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	459.544
H-Bond Donors:	3
H-Bond Acceptors:	6
XLogP:	3.29
LogP (Chemaxon):	2.16

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