ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4066322

Chemical ID:

4066322

Name [?]:

N-[1-(methoxymethyl)propyl]-4-methyl-benzenesulfonamide

SMILES [?]:

CCC(COC)NS(=O)(=O)c1ccc(cc1)C

InChi [?]:

InChI=1/C12H19NO3S/c1-4-11(9-16-3)13-17(14,15)12-7-5-10(2)6-8-12/h5-8,11,13H,4,9H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,17,6,2,13,15,12,16,4,14,3,11,7,9,10,5,8/E:(5,6)(7,8)(14,15)/CRV:17.6/rA:17cCCCCOCNSOOCCCCCCC/rB:s1;s2;s3;s4;s5;s3;s7;d8;d8;s8;s11;d12;s13;d14;d11s15;s14;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₉NO₃S
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	1

ZAP Information [?]

Total:	7.83149
Area:	436.565
Solvation:	-3.08262
Coulombic:	-21.2311

Bond Count [?]

All:	17
Single:	12
Double:	5
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	257.35
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	1.94
LogP (Chemaxon):	2.11

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value