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Chemical ID: 4639785

COc1ccc(cc1)S(=O)(=O)N(CCc2ccccc2)CC(=O)NN=Cc3ccc4c(c3)OCO4

Chemical ID:

4639785

Name [?]:

N-(benzo[1,3]dioxol-5-ylmethyleneamino)-2-[(4-methoxyphenyl)sulfonyl-phenethyl-amino]-acetamide

SMILES [?]:

COc1ccc(cc1)S(=O)(=O)N(CCc2ccccc2)CC(=O)NN=Cc3ccc4c(c3)OCO4

InChi [?]:

InChI=1/C25H25N3O6S/c1-32-21-8-10-22(11-9-21)35(30,31)28(14-13-19-5-3-2-4-6-19)17-25(29)27-26-16-20-7-12-23-24(15-20)34-18-33-23/h2-12,15-16H,13-14,17-18H2,1H3,(H,27,29)

InChi Info:

AuxInfo=1/1/N:1,18,17,19,16,20,28,4,8,5,7,29,14,13,32,26,21,34,15,27,3,6,30,31,22,25,24,12,23,10,11,2,35,33,9/E:(3,4)(5,6)(8,9)(10,11)(30,31)/CRV:35.6/rA:35cCOCCCCCCSOONCCCCCCCCCCONNCCCCCCCOCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;d9;s9;s12;s13;s14;s15;d16;s17;d18;d15s19;s12;s21;d22;s22;s24;w25;s26;s27;d28;s29;d30;d27s31;s31;s33;s30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₅N₃O₆S
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	10.6449
Area:	723.748
Solvation:	-7.44882
Coulombic:	-49.9513

Bond Count [?]

All:	38
Single:	25
Double:	13
Rotors:	11
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	495.549
H-Bond Donors:	1
H-Bond Acceptors:	9
XLogP:	4.39
LogP (Chemaxon):	3.86

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