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Chemical ID: 7306415

CCOc1ccc(cc1OCC)C(=O)N2CCN(CC2)S(=O)(=O)c3ccc(cc3C)C

Chemical ID:

7306415

Name [?]:

(3,4-diethoxyphenyl)-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-methanone

SMILES [?]:

CCOc1ccc(cc1OCC)C(=O)N2CCN(CC2)S(=O)(=O)c3ccc(cc3C)C

InChi [?]:

InChI=1/C23H30N2O5S/c1-5-29-20-9-8-19(16-21(20)30-6-2)23(26)24-11-13-25(14-12-24)31(27,28)22-10-7-17(3)15-18(22)4/h7-10,15-16H,5-6,11-14H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,12,31,30,2,11,26,6,5,25,16,20,17,19,28,8,27,29,7,4,9,24,13,15,18,14,22,23,3,10,21/E:(11,12)(13,14)(27,28)/CRV:31.6/rA:31nCCOCCCCCCOCCCONCCNCCSOOCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s7;d13;s13;s15;s16;s17;s18;s15s19;s18;d21;d21;s21;s24;d25;s26;d27;d24s28;s29;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₃₀N₂O₅S
All Atoms:	61
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	10.2496
Area:	661.02
Solvation:	-6.27593
Coulombic:	-38.9425

Bond Count [?]

All:	33
Single:	24
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	446.561
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	3.33
LogP (Chemaxon):	3.12

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