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Chemical ID: 7188798

c1ccc(cc1)Oc2cccc(c2)C=C(C(=O)NCc3ccc[nH+]c3)S(=O)(=O)c4ccccc4

Chemical ID:

7188798

Name [?]:

3-(3-phenoxyphenyl)-2-phenylsulfonyl-N-(1H-pyridin-5-ylmethyl)prop-2-enamide

SMILES [?]:

c1ccc(cc1)Oc2cccc(c2)C=C(C(=O)NCc3ccc[nH+]c3)S(=O)(=O)c4ccccc4

InChi [?]:

InChI=1/C27H22N2O4S/c30-27(29-20-22-10-8-16-28-19-22)26(34(31,32)25-14-5-2-6-15-25)18-21-9-7-13-24(17-21)33-23-11-3-1-4-12-23/h1-19H,20H2,(H,29,30)/p+1

InChi Info:

AuxInfo=1/1/N:1,32,2,6,31,33,10,22,11,21,3,5,9,30,34,23,13,14,25,19,12,20,4,8,29,15,16,24,18,17,27,28,7,26/E:(3,4)(5,6)(11,12)(14,15)(31,32)/CRV:34.6/rA:34nCCCCCCOCCCCCCCCCONCCCCCN+CSOOCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;d11;d8s12;s12;w14;s15;d16;s16;s18;s19;s20;d21;s22;d23;d20s24;s15;d26;d26;s26;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₃N₂O₄S+
All Atoms:	57
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	-20.8899
Area:	682.288
Solvation:	-37.9471
Coulombic:	-27.1717

Bond Count [?]

All:	37
Single:	21
Double:	16
Rotors:	9
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	471.549
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.53
LogP (Chemaxon):	4.19

Name Annotations

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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