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Chemical ID: 4040705

Chemical ID:

4040705

Name [?]:

ethyl 1-(3-bromophenyl)sulfonylpiperidine-2-carboxylate

SMILES [?]:

CCOC(=O)C1CCCCN1S(=O)(=O)c2cccc(c2)Br

InChi [?]:

InChI=1/C14H18BrNO4S/c1-2-20-14(17)13-8-3-4-9-16(13)21(18,19)12-7-5-6-11(15)10-12/h5-7,10,13H,2-4,8-9H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,8,9,17,18,16,7,10,20,19,15,6,4,21,11,5,13,14,3,12/E:(18,19)/CRV:21.6/rA:21cCCOCOCCCCCNSOOCCCCCCBr/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;s6s10;s11;d12;d12;s12;s15;d16;s17;d18;d15s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₈BrNO₄S
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	2

ZAP Information [?]

Total:	9.38722
Area:	480.087
Solvation:	-2.61494
Coulombic:	-27.75

Bond Count [?]

All:	22
Single:	16
Double:	6
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	376.267
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	3.0
LogP (Chemaxon):	2.8

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