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Chemical ID: 5508099

Chemical ID:

5508099

Name [?]:

N-butyl-3-(4-chlorophenyl)sulfanyl-N-phenyl-propanamide

SMILES [?]:

CCCCN(c1ccccc1)C(=O)CCSc2ccc(cc2)Cl

InChi [?]:

InChI=1/C19H22ClNOS/c1-2-3-14-21(17-7-5-4-6-8-17)19(22)13-15-23-18-11-9-16(20)10-12-18/h4-12H,2-3,13-15H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,3,9,8,10,7,11,19,21,18,22,14,4,15,20,6,17,12,23,5,13,16/E:(5,6)(7,8)(9,10)(11,12)/rA:23nCCCCNCCCCCCCOCCSCCCCCCCl/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s5;d12;s12;s14;s15;s16;s17;d18;s19;d20;d17s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₂ClNOS
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	12.5652
Area:	592.927
Solvation:	-2.25798
Coulombic:	-19.4957

Bond Count [?]

All:	24
Single:	17
Double:	7
Rotors:	9
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	347.903
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	5.71
LogP (Chemaxon):	5.35

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