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Chemical ID: 5319588

COc1cc(ccc1OCc2ccccc2)CN3CCN(CC3)S(=O)(=O)c4ccc5ccccc5c4

Chemical ID:

5319588

Name [?]:

1-[(4-benzyloxy-3-methoxy-phenyl)methyl]-4-(2-naphthylsulfonyl)piperazine

SMILES [?]:

COc1cc(ccc1OCc2ccccc2)CN3CCN(CC3)S(=O)(=O)c4ccc5ccccc5c4

InChi [?]:

InChI=1/C29H30N2O4S/c1-34-29-19-24(11-14-28(29)35-22-23-7-3-2-4-8-23)21-30-15-17-31(18-16-30)36(32,33)27-13-12-25-9-5-6-10-26(25)20-27/h2-14,19-20H,15-18,21-22H2,1H3

InChi Info:

AuxInfo=1/0/N:1,14,13,15,32,33,12,16,31,34,6,29,28,7,19,23,20,22,4,36,17,10,11,5,30,35,27,8,3,18,21,25,26,2,9,24/E:(3,4)(7,8)(15,16)(17,18)(32,33)/CRV:36.6/rA:36nCOCCCCCCOCCCCCCCCNCCNCCSOOCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s5;s17;s18;s19;s20;s21;s18s22;s21;d24;d24;s24;s27;d28;s29;s30;d31;s32;d33;d30s34;d27s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₃₀N₂O₄S
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	12.0817
Area:	750.617
Solvation:	-6.68369
Coulombic:	-29.9072

Bond Count [?]

All:	40
Single:	27
Double:	13
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	502.626
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	5.0
LogP (Chemaxon):	5.02

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

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Chemical Mix	Source	External ID	Descriptor	Value