ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7271277

Chemical ID:

7271277

Name [?]:

N,N-diethyl-2-[(4-methoxyphenyl)methylcarbamoylmethylsulfanyl]acetamide

SMILES [?]:

CCN(CC)C(=O)CSCC(=O)NCc1ccc(cc1)OC

InChi [?]:

InChI=1/C16H24N2O3S/c1-4-18(5-2)16(20)12-22-11-15(19)17-10-13-6-8-14(21-3)9-7-13/h6-9H,4-5,10-12H2,1-3H3,(H,17,19)

InChi Info:

AuxInfo=1/1/N:1,5,22,2,4,16,20,17,19,14,10,8,15,18,11,6,13,3,12,7,21,9/E:(1,2)(4,5)(6,7)(8,9)/rA:22nCCNCCCOCSCCONCCCCCCCOC/rB:s1;s2;s3;s4;s3;d6;s6;s8;s9;s10;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s18;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₂₄N₂O₃S
All Atoms:	46
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	8.50018
Area:	574.802
Solvation:	-5.86987
Coulombic:	-43.1663

Bond Count [?]

All:	22
Single:	17
Double:	5
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	324.439
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	1.74
LogP (Chemaxon):	0.76

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