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Chemical ID: 6624921

CCCOc1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)CNS(=O)(=O)c3ccccc3

Chemical ID:

6624921

Name [?]:

[4-[[2-(benzenesulfonamido)acetyl]aminoiminomethyl]phenyl] 4-propoxybenzoate

SMILES [?]:

CCCOc1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)CNS(=O)(=O)c3ccccc3

InChi [?]:

InChI=1/C25H25N3O6S/c1-2-16-33-21-14-10-20(11-15-21)25(30)34-22-12-8-19(9-13-22)17-26-28-24(29)18-27-35(31,32)23-6-4-3-5-7-23/h3-15,17,27H,2,16,18H2,1H3,(H,28,29)

InChi Info:

AuxInfo=1/1/N:1,2,33,32,34,31,35,16,18,7,9,15,19,6,10,3,20,25,17,8,5,14,30,23,11,21,26,22,24,12,28,29,4,13,27/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(31,32)/CRV:35.6/rA:35nCCCOCCCCCCCOOCCCCCCCNNCOCNSOOCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;w20;s21;s22;d23;s23;s25;s26;d27;d27;s27;s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₅N₃O₆S
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	12.6995
Area:	778.071
Solvation:	-6.75222
Coulombic:	-58.513

Bond Count [?]

All:	37
Single:	23
Double:	14
Rotors:	13
Chiral:	1
Rigid Segments:	10

Chemical Properties

Molecular Weight:	495.549
H-Bond Donors:	2
H-Bond Acceptors:	9
XLogP:	4.81
LogP (Chemaxon):	3.94

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