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Chemical ID: 6776565

CCOc1ccc(cc1)N(C)S(=O)(=O)c2ccc3c(c2)c(=O)c(c[nH]3)C(=O)NCC=C

Chemical ID:

6776565

Name [?]:

N-allyl-6-[(4-ethoxyphenyl)-methyl-sulfamoyl]-4-oxo-1H-quinoline-3-carboxamide

SMILES [?]:

CCOc1ccc(cc1)N(C)S(=O)(=O)c2ccc3c(c2)c(=O)c(c[nH]3)C(=O)NCC=C

InChi [?]:

InChI=1/C22H23N3O5S/c1-4-12-23-22(27)19-14-24-20-11-10-17(13-18(20)21(19)26)31(28,29)25(3)15-6-8-16(9-7-15)30-5-2/h4,6-11,13-14H,1,5,12H2,2-3H3,(H,23,27)(H,24,26)

InChi Info:

AuxInfo=1/1/N:31,1,11,30,2,6,8,5,9,16,17,29,20,24,7,4,15,19,23,18,21,26,28,25,10,22,27,13,14,3,12/E:(6,7)(8,9)(28,29)/CRV:31.6/rA:31cCCOCCCCCCNCSOOCCCCCCCOCCNCONCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;s10;d12;d12;s12;s15;d16;s17;d18;d15s19;s19;d21;s21;d23;s18s24;s23;d26;s26;s28;s29;d30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₃N₃O₅S
All Atoms:	54
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	10.7644
Area:	669.228
Solvation:	-5.96635
Coulombic:	-54.9783

Bond Count [?]

All:	33
Single:	21
Double:	12
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	441.501
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	3.32
LogP (Chemaxon):	2.53

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value