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Chemical ID: 7972022

Cc1ccc(cc1)S(=O)(=O)[C@H](CN)c2ccc(cc2)C(C)C

Chemical ID:

7972022

Name [?]:

2-(4-isopropylphenyl)-2-(p-tolylsulfonyl)ethanamine

SMILES [?]:

Cc1ccc(cc1)S(=O)(=O)[C@H](CN)c2ccc(cc2)C(C)C

InChi [?]:

InChI=1/C18H23NO2S/c1-13(2)15-6-8-16(9-7-15)18(12-19)22(20,21)17-10-4-14(3)5-11-17/h4-11,13,18H,12,19H2,1-3H3/t18-/m1/s1

InChi Info:

AuxInfo=1/0/N:21,22,1,3,7,16,18,15,19,4,6,12,20,2,17,14,5,11,13,9,10,8/E:(1,2)(4,5)(6,7)(8,9)(10,11)(20,21)/it:im/CRV:22.6/rA:22cCCCCCCCSOOCCNCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;d8;s8;s11;s12;s11;s14;d15;s16;d17;d14s18;s17;s20;s20;/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;1.5291,-7.0714,-1.2784;1.699,-8.4378,-1.4003;2.3596,-9.1431,-.4119;2.8508,-8.4819,.6982;2.6846,-7.1148,.8181;2.544,-10.6329,-.5444;4.0378,-10.9636,-.5487;1.8691,-11.3371,.6344;

Chemical Details

Atom Count

Formula:	C₁₈H₂₃NO₂S
All Atoms:	45
Heavy Atoms:	22
Chiral Atoms:	1

ZAP Information [?]

Total:	10.1426
Area:	507.324
Solvation:	-2.54055
Coulombic:	-18.9857

Bond Count [?]

All:	46
Single:	38
Double:	8
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	317.447
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	3.92
LogP (Chemaxon):	3.78

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