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Chemical ID: 3966850

c1cc2cnccc2c(c1)S(=O)(=O)NCCNCC=Cc3ccc(cc3)Br

Chemical ID:

3966850

Name [?]:

N-[2-[3-(4-bromophenyl)prop-2-enylamino]ethyl]isoquinoline-5-sulfonamide

SMILES [?]:

c1cc2cnccc2c(c1)S(=O)(=O)NCCNCC=Cc3ccc(cc3)Br

InChi [?]:

InChI=1/C20H20BrN3O2S/c21-18-8-6-16(7-9-18)3-2-11-22-13-14-24-27(25,26)20-5-1-4-17-15-23-12-10-19(17)20/h1-10,12,15,22,24H,11,13-14H2

InChi Info:

AuxInfo=1/0/N:1,19,20,2,10,22,26,23,25,7,18,6,16,15,4,21,3,24,8,9,27,17,5,14,12,13,11/E:(6,7)(8,9)(25,26)/CRV:27.6/rA:27nCCCCNCCCCCSOONCCNCCCCCCCCCBr/rB:s1;d2;s3;d4;s5;d6;s3s7;d8;d1s9;s9;d11;d11;s11;s14;s15;s16;s17;s18;w19;s20;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₀BrN₃O₂S
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	12.2828
Area:	623.282
Solvation:	-3.2992
Coulombic:	-27.9925

Bond Count [?]

All:	29
Single:	18
Double:	11
Rotors:	8
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	446.362
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	3.61
LogP (Chemaxon):	3.05

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