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Chemical ID: 5840809

COc1ccc(cc1)C=Cc2ccnc(n2)NS(=O)(=O)c3ccc(cc3)N

Chemical ID:

5840809

Name [?]:

4-amino-N-[4-[2-(4-methoxyphenyl)vinyl]pyrimidin-2-yl]-benzenesulfonamide

SMILES [?]:

COc1ccc(cc1)C=Cc2ccnc(n2)NS(=O)(=O)c3ccc(cc3)N

InChi [?]:

InChI=1/C19H18N4O3S/c1-26-17-8-3-14(4-9-17)2-7-16-12-13-21-19(22-16)23-27(24,25)18-10-5-15(20)6-11-18/h2-13H,20H2,1H3,(H,21,22,23)

InChi Info:

AuxInfo=1/1/N:1,9,5,7,23,25,10,4,8,22,26,12,13,6,24,11,3,21,15,27,14,16,17,19,20,2,18/E:(3,4)(5,6)(8,9)(10,11)(24,25)/CRV:27.6/rA:27nCOCCCCCCCCCCCNCNNSOOCCCCCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;s11;d12;s13;d14;d11s15;s15;s17;d18;d18;s18;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₈N₄O₃S
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	9.67135
Area:	565.817
Solvation:	-4.47408
Coulombic:	-47.9777

Bond Count [?]

All:	29
Single:	17
Double:	12
Rotors:	6
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	382.437
H-Bond Donors:	3
H-Bond Acceptors:	5
XLogP:	2.05
LogP (Chemaxon):	2.4

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value