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Chemical ID: 6480598

Chemical ID:

6480598

Name [?]:

N,N-dimethyl-3-(4-methylsulfonylphenoxy)-3-phenyl-propan-1-amine

SMILES [?]:

CN(C)CCC(c1ccccc1)Oc2ccc(cc2)S(=O)(=O)C

InChi [?]:

InChI=1/C18H23NO3S/c1-19(2)14-13-18(15-7-5-4-6-8-15)22-16-9-11-17(12-10-16)23(3,20)21/h4-12,18H,13-14H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,3,23,10,9,11,8,12,15,19,16,18,5,4,7,14,17,6,2,21,22,13,20/E:(1,2)(5,6)(7,8)(9,10)(11,12)(20,21)/CRV:23.6/rA:23cCNCCCCCCCCCCOCCCCCCSOOC/rB:s1;s2;s2;s4;s5;s6;s7;d8;s9;d10;d7s11;s6;s13;s14;d15;s16;d17;d14s18;s17;d20;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₃NO₃S
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	1

ZAP Information [?]

Total:	9.92093
Area:	551.41
Solvation:	-3.86432
Coulombic:	-17.2787

Bond Count [?]

All:	24
Single:	16
Double:	8
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	333.446
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	3.48
LogP (Chemaxon):	2.44

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

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Chemical Mix	Source	External ID	Descriptor	Value