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Chemical ID: 7971916

Chemical ID:

7971916

Name [?]:

2-(o-tolyl)-2-(p-tolylsulfonyl)ethanamine

SMILES [?]:

Cc1ccc(cc1)S(=O)(=O)[C@H](CN)c2ccccc2C

InChi [?]:

InChI=1/C16H19NO2S/c1-12-7-9-14(10-8-12)20(18,19)16(11-17)15-6-4-3-5-13(15)2/h3-10,16H,11,17H2,1-2H3/t16-/m1/s1

InChi Info:

AuxInfo=1/0/N:1,20,17,16,18,15,3,7,4,6,12,2,19,5,14,11,13,9,10,8/E:(7,8)(9,10)(18,19)/it:im/CRV:20.6/rA:20cCCCCCCCSOOCCNCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;d8;s8;s11;s12;s11;s14;d15;s16;d17;d14s18;s19;/rC:-.0184,1.5028,.0103;.0021,-.0041,.002;.0057,-.6887,-1.1989;.0245,-2.0709,-1.2065;.04,-2.7685,-.0132;.0373,-2.0839,1.1877;.0229,-.7016,1.1953;.0628,-4.5303,-.0229;-.5377,-4.8599,1.2221;-.5515,-4.8464,-1.2647;1.8342,-4.9207,-.0348;2.5038,-4.216,-1.2164;2.3232,-2.7639,-1.0868;2.0194,-6.4103,-.1678;1.0367,-7.1786,-.764;1.2066,-8.5448,-.886;2.3594,-9.1431,-.4121;3.3422,-8.375,.1831;3.1742,-7.0077,.3012;4.2458,-6.1701,.9502;

Chemical Details

Atom Count

Formula:	C₁₆H₁₉NO₂S
All Atoms:	39
Heavy Atoms:	20
Chiral Atoms:	1

ZAP Information [?]

Total:	8.99474
Area:	453.869
Solvation:	-2.35199
Coulombic:	-18.6171

Bond Count [?]

All:	40
Single:	32
Double:	8
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	289.394
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	2.96
LogP (Chemaxon):	3.06

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value