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Chemical ID: 7312207

Cc1ccc(cc1C)S(=O)(=O)N2CCN(CC2)C(=O)c3ccc(cc3)OC(C)C

Chemical ID:

7312207

Name [?]:

[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(4-isopropoxyphenyl)-methanone

SMILES [?]:

Cc1ccc(cc1C)S(=O)(=O)N2CCN(CC2)C(=O)c3ccc(cc3)OC(C)C

InChi [?]:

InChI=1/C22H28N2O4S/c1-16(2)28-20-8-6-19(7-9-20)22(25)23-11-13-24(14-12-23)29(26,27)21-10-5-17(3)18(4)15-21/h5-10,15-16H,11-14H2,1-4H3

InChi Info:

AuxInfo=1/0/N:28,29,1,8,3,21,25,22,24,4,14,16,13,17,6,27,2,7,20,23,5,18,15,12,19,10,11,26,9/E:(1,2)(6,7)(8,9)(11,12)(13,14)(26,27)/CRV:29.6/rA:29nCCCCCCCCSOONCCNCCCOCCCCCCOCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;d9;d9;s9;s12;s13;s14;s15;s12s16;s15;d18;s18;s20;d21;s22;d23;d20s24;s23;s26;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₈N₂O₄S
All Atoms:	57
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	12.0783
Area:	639.372
Solvation:	-3.90601
Coulombic:	-33.2282

Bond Count [?]

All:	31
Single:	22
Double:	9
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	416.535
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	3.93
LogP (Chemaxon):	3.45

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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