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Chemical ID: 5878614

COc1ccc(cc1)S(=O)(=O)N(CCc2ccc(c(c2)OC)OC)Cc3ccc4c(c3)OCO4

Chemical ID:

5878614

Name [?]:

N-(benzo[1,3]dioxol-5-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-benzenesulfonamide

SMILES [?]:

COc1ccc(cc1)S(=O)(=O)N(CCc2ccc(c(c2)OC)OC)Cc3ccc4c(c3)OCO4

InChi [?]:

InChI=1/C25H27NO7S/c1-29-20-6-8-21(9-7-20)34(27,28)26(16-19-5-11-23-25(15-19)33-17-32-23)13-12-18-4-10-22(30-2)24(14-18)31-3/h4-11,14-15H,12-13,16-17H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,24,22,16,27,4,8,5,7,17,28,14,13,20,31,25,33,15,26,3,6,18,29,19,30,12,10,11,2,23,21,34,32,9/E:(6,7)(8,9)(27,28)/CRV:34.6/rA:34cCOCCCCCCSOONCCCCCCCCOCOCCCCCCCCOCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;d9;s9;s12;s13;s14;s15;d16;s17;d18;d15s19;s19;s21;s18;s23;s12;s25;s26;d27;s28;d29;d26s30;s30;s32;s29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₇NO₇S
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	8.44186
Area:	700.308
Solvation:	-9.06585
Coulombic:	-45.3165

Bond Count [?]

All:	37
Single:	26
Double:	11
Rotors:	10
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	485.55
H-Bond Donors:	0
H-Bond Acceptors:	8
XLogP:	3.92
LogP (Chemaxon):	3.9

Name Annotations

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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