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Chemical ID: 6622427

c1cc(cc(c1)Cl)NC(=O)CSc2ccc(cc2)Sc3ccc(cc3)SCC(=O)Nc4cccc(c4)Cl

Chemical ID:

6622427

Name [?]:

N-(3-chlorophenyl)-2-[4-[4-[(3-chlorophenyl)carbamoylmethylsulfanyl]phenyl]sulfanylphenyl]sulfanyl-acetamide

SMILES [?]:

c1cc(cc(c1)Cl)NC(=O)CSc2ccc(cc2)Sc3ccc(cc3)SCC(=O)Nc4cccc(c4)Cl

InChi [?]:

InChI=1/C28H22Cl2N2O2S3/c29-19-3-1-5-21(15-19)31-27(33)17-35-23-7-11-25(12-8-23)37-26-13-9-24(10-14-26)36-18-28(34)32-22-6-2-4-20(30)16-22/h1-16H,17-18H2,(H,31,33)(H,32,34)

InChi Info:

AuxInfo=1/1/N:1,33,6,34,2,32,14,18,22,24,15,17,21,25,4,36,11,27,5,35,3,31,13,23,16,20,9,28,7,37,8,30,10,29,12,26,19/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)/gE:(1,2)/rA:37nCCCCCCClNCOCSCCCCCCSCCCCCCSCCONCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s16;s19;s20;d21;s22;d23;d20s24;s23;s26;s27;d28;s28;s30;s31;d32;s33;d34;d31s35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₂Cl₂N₂O₂S₃
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	16.422
Area:	864.29
Solvation:	-5.18526
Coulombic:	-44.784

Bond Count [?]

All:	40
Single:	26
Double:	14
Rotors:	12
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	585.59
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	7.89
LogP (Chemaxon):	8.42

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