ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4800651

Chemical ID:

4800651

Name [?]:

N-(2-cyanoethyl)-N-methyl-1-phenyl-methanesulfonamide

SMILES [?]:

CN(CCC#N)S(=O)(=O)Cc1ccccc1

InChi [?]:

InChI=1/C11H14N2O2S/c1-13(9-5-8-12)16(14,15)10-11-6-3-2-4-7-11/h2-4,6-7H,5,9-10H2,1H3

InChi Info:

AuxInfo=1/0/N:1,14,13,15,4,12,16,5,3,10,11,6,2,8,9,7/E:(3,4)(6,7)(14,15)/CRV:16.6/rA:16cCNCCCNSOOCCCCCCC/rB:s1;s2;s3;s4;t5;s2;d7;d7;s7;s10;s11;d12;s13;d14;d11s15;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₄N₂O₂S
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	1

ZAP Information [?]

Total:	7.5051
Area:	429.576
Solvation:	-3.23431
Coulombic:	-8.46294

Bond Count [?]

All:	16
Single:	10
Double:	5
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	238.307
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	0.75
LogP (Chemaxon):	1.08

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