ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5915848

C=CCN(CC(=O)N(Cc1ccccc1)Cc2cccs2)C(=O)c3cccc(c3)Br

Chemical ID:

5915848

Name [?]:

N-allyl-N-[(benzyl-(2-thienylmethyl)carbamoyl)methyl]-3-bromo-benzamide

SMILES [?]:

C=CCN(CC(=O)N(Cc1ccccc1)Cc2cccs2)C(=O)c3cccc(c3)Br

InChi [?]:

InChI=1/C24H23BrN2O2S/c1-2-13-26(24(29)20-10-6-11-21(25)15-20)18-23(28)27(17-22-12-7-14-30-22)16-19-8-4-3-5-9-19/h2-12,14-15H,1,13,16-18H2

InChi Info:

AuxInfo=1/0/N:1,2,13,12,14,26,19,11,15,25,27,18,3,20,29,9,16,5,10,24,28,17,6,22,30,4,8,7,23,21/E:(4,5)(8,9)/rA:30nCCCNCCONCCCCCCCCCCCCSCOCCCCCCBr/rB:d1;s2;s3;s4;s5;d6;s6;s8;s9;s10;d11;s12;d13;d10s14;s8;s16;d17;s18;d19;s17s20;s4;d22;s22;s24;d25;s26;d27;d24s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₃BrN₂O₂S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	12.3923
Area:	637.61
Solvation:	-3.54797
Coulombic:	-38.5873

Bond Count [?]

All:	32
Single:	21
Double:	11
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	483.422
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	4.78
LogP (Chemaxon):	4.86

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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