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Chemical ID: 6022889

CC(C)CN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc3cccs3)C(=O)c4cccc(c4)Cl

Chemical ID:

6022889

Name [?]:

N-[(benzo[1,3]dioxol-5-ylmethyl-(2-thienylmethyl)carbamoyl)methyl]-3-chloro-N-isobutyl-benzamide

SMILES [?]:

CC(C)CN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc3cccs3)C(=O)c4cccc(c4)Cl

InChi [?]:

InChI=1/C26H27ClN2O4S/c1-18(2)13-29(26(31)20-5-3-6-21(27)12-20)16-25(30)28(15-22-7-4-10-34-22)14-19-8-9-23-24(11-19)33-17-32-23/h3-12,18H,13-17H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,3,30,23,29,31,22,12,13,24,16,33,4,10,20,6,18,2,11,28,32,21,14,15,7,26,34,9,5,8,27,19,17,25/E:(1,2)/rA:34nCCCCNCCONCCCCCCCOCOCCCCCSCOCCCCCCCl/rB:s1;s2;s2;s4;s5;s6;d7;s7;s9;s10;s11;d12;s13;d14;d11s15;s15;s17;s14s18;s9;s20;d21;s22;d23;s21s24;s5;d26;s26;s28;d29;s30;d31;d28s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₇ClN₂O₄S
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	12.536
Area:	699.443
Solvation:	-4.95011
Coulombic:	-52.9907

Bond Count [?]

All:	37
Single:	27
Double:	10
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	499.022
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	4.82
LogP (Chemaxon):	4.75

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