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Chemical ID: 7307818

Cc1ccc(cc1)S(=O)(=O)N2CCN(CC2)C(=O)Cc3c4ccccc4c(=O)[nH]n3

Chemical ID:

7307818

Name [?]:

4-[[4-(p-tolylsulfonyl)piperazin-1-yl]carbonylmethyl]-2H-phthalazin-1-one

SMILES [?]:

Cc1ccc(cc1)S(=O)(=O)N2CCN(CC2)C(=O)Cc3c4ccccc4c(=O)[nH]n3

InChi [?]:

InChI=1/C21H22N4O4S/c1-15-6-8-16(9-7-15)30(28,29)25-12-10-24(11-13-25)20(26)14-19-17-4-2-3-5-18(17)21(27)23-22-19/h2-9H,10-14H2,1H3,(H,23,27)

InChi Info:

AuxInfo=1/1/N:1,23,24,22,25,3,7,4,6,13,15,12,16,19,2,5,21,26,20,17,27,30,29,14,11,18,28,9,10,8/E:(6,7)(8,9)(10,11)(12,13)(28,29)/CRV:30.6/rA:30nCCCCCCCSOONCCNCCCOCCCCCCCCCONN/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;d8;s8;s11;s12;s13;s14;s11s15;s14;d17;s17;s19;s20;s21;d22;s23;d24;d21s25;s26;d27;s27;d20s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₂N₄O₄S
All Atoms:	52
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	10.3895
Area:	624.386
Solvation:	-5.22013
Coulombic:	-42.0942

Bond Count [?]

All:	33
Single:	22
Double:	11
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	426.49
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	2.38
LogP (Chemaxon):	1.81

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