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Chemical ID: 4411542

Chemical ID:

4411542

Name [?]:

1-(3,4-dichloro-2-methoxy-phenyl)sulfonyl-2-methyl-piperidine

SMILES [?]:

CC1CCCCN1S(=O)(=O)c2ccc(c(c2OC)Cl)Cl

InChi [?]:

InChI=1/C13H17Cl2NO3S/c1-9-5-3-4-8-16(9)20(17,18)11-7-6-10(14)12(15)13(11)19-2/h6-7,9H,3-5,8H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,18,4,5,3,13,12,6,2,14,11,15,16,20,19,7,9,10,17,8/E:(17,18)/CRV:20.6/rA:20cCCCCCCNSOOCCCCCCOCClCl/rB:s1;s2;s3;s4;s5;s2s6;s7;d8;d8;s8;s11;d12;s13;d14;d11s15;s16;s17;s15;s14;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₇Cl₂NO₃S
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	2

ZAP Information [?]

Total:	9.01206
Area:	461.404
Solvation:	-2.52303
Coulombic:	-15.9308

Bond Count [?]

All:	21
Single:	16
Double:	5
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	338.25
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	3.59
LogP (Chemaxon):	3.09

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