ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6141114

Chemical ID:

6141114

Name [?]:

N-butyl-4-(3,5-dimethyl-1-piperidyl)-benzenesulfonamide

SMILES [?]:

CCCCNS(=O)(=O)c1ccc(cc1)N2CC(CC(C2)C)C

InChi [?]:

InChI=1/C17H28N2O2S/c1-4-5-10-18-22(20,21)17-8-6-16(7-9-17)19-12-14(2)11-15(3)13-19/h6-9,14-15,18H,4-5,10-13H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,21,22,2,3,11,13,10,14,4,18,20,16,19,17,12,9,5,15,7,8,6/E:(2,3)(6,7)(8,9)(12,13)(14,15)(20,21)/CRV:22.6/rA:22cCCCCNSOOCCCCCCNCCCCCCC/rB:s1;s2;s3;s4;s5;d6;d6;s6;s9;d10;s11;d12;d9s13;s12;s15;s16;s17;s18;s15s19;s19;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₈N₂O₂S
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	2

ZAP Information [?]

Total:	11.4156
Area:	546.779
Solvation:	-2.25384
Coulombic:	-20.0052

Bond Count [?]

All:	23
Single:	18
Double:	5
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	324.483
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.89
LogP (Chemaxon):	3.93

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value