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Chemical ID: 5920841

CCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc3c(ccs3)C)C(=O)c4ccc(cc4)Cl

Chemical ID:

5920841

Name [?]:

N-[[benzo[1,3]dioxol-5-ylmethyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-4-chloro-N-propyl-benzamide

SMILES [?]:

CCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc3c(ccs3)C)C(=O)c4ccc(cc4)Cl

InChi [?]:

InChI=1/C26H27ClN2O4S/c1-3-11-28(26(31)20-5-7-21(27)8-6-20)16-25(30)29(15-24-18(2)10-12-34-24)14-19-4-9-22-23(13-19)33-17-32-22/h4-10,12-13H,3,11,14-17H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,25,2,11,29,33,30,32,12,22,3,23,15,9,19,5,17,21,10,28,31,13,14,20,6,26,34,4,8,7,27,18,16,24/E:(5,6)(7,8)/rA:34nCCCNCCONCCCCCCCOCOCCCCCSCCOCCCCCCCl/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;s10;d11;s12;d13;d10s14;s14;s16;s13s17;s8;s19;d20;s21;d22;s20s23;s21;s4;d26;s26;s28;d29;s30;d31;d28s32;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	12.1782
Area:	683.386
Solvation:	-4.90648
Coulombic:	-52.9032

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:	4.67
LogP (Chemaxon):	4.81

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