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Chemical ID: 3968554

CCCc1c2c(c(=O)[nH]c(n2)c3cc(ccc3OCC)S(=O)(=O)N4CCN(CC4)C)n(n1)C

Chemical ID:

3968554

Name [?]:

3-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonyl-phenyl]-7-methyl-9-propyl-2,4,7,8-tetrazabicyclo[4.3.0]nona-2,8,10-trien-5-one

SMILES [?]:

CCCc1c2c(c(=O)[nH]c(n2)c3cc(ccc3OCC)S(=O)(=O)N4CCN(CC4)C)n(n1)C

InChi [?]:

InChI=1/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29)

InChi Info:

AuxInfo=1/1/N:1,20,30,33,2,19,3,15,16,26,28,25,29,13,14,12,4,17,5,6,10,7,11,9,32,27,31,24,8,22,23,18,21/E:(10,11)(12,13)(30,31)/CRV:33.6/rA:33nCCCCCCCONCNCCCCCCOCCSOONCCNCCCNNC/rB:s1;s2;s3;s4;d5;s6;d7;s7;s9;s5d10;s10;s12;d13;s14;d15;d12s16;s17;s18;s19;s14;d21;d21;s21;s24;s25;s26;s27;s24s28;s27;s6;d4s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₃₀N₆O₄S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	11.7855
Area:	672.642
Solvation:	-5.03057
Coulombic:	-50.2255

Bond Count [?]

All:	36
Single:	27
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	474.578
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	1.6
LogP (Chemaxon):	1.59

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