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Chemical ID: 4039542

Chemical ID:

4039542

Name [?]:

N-butyl-3-cyano-N-phenyl-benzenesulfonamide

SMILES [?]:

CCCCN(c1ccccc1)S(=O)(=O)c2cccc(c2)C#N

InChi [?]:

InChI=1/C17H18N2O2S/c1-2-3-12-19(16-9-5-4-6-10-16)22(20,21)17-11-7-8-15(13-17)14-18/h4-11,13H,2-3,12H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,3,9,8,10,17,18,7,11,16,4,20,21,19,6,15,22,5,13,14,12/E:(5,6)(9,10)(20,21)/CRV:22.6/rA:22cCCCCNCCCCCCSOOCCCCCCCN/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s5;d12;d12;s12;s15;d16;s17;d18;d15s19;s19;t21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₈N₂O₂S
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	1

ZAP Information [?]

Total:	10.3791
Area:	513.544
Solvation:	-2.45952
Coulombic:	-12.9157

Bond Count [?]

All:	23
Single:	14
Double:	8
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	314.403
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	4.35
LogP (Chemaxon):	3.88

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