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Chemical ID: 7311648

CCN(CC)S(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])OCC(=O)Nc2ccc(cc2)N3CCCCC3

Chemical ID:

7311648

Name [?]:

2-[4-(diethylsulfamoyl)-2-nitro-phenoxy]-N-[4-(1-piperidyl)phenyl]-acetamide

SMILES [?]:

CCN(CC)S(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])OCC(=O)Nc2ccc(cc2)N3CCCCC3

InChi [?]:

InChI=1/C23H30N4O6S/c1-3-26(4-2)34(31,32)20-12-13-22(21(16-20)27(29)30)33-17-23(28)24-18-8-10-19(11-9-18)25-14-6-5-7-15-25/h8-13,16H,3-7,14-15,17H2,1-2H3,(H,24,28)

InChi Info:

AuxInfo=1/1/N:1,5,2,4,32,31,33,24,28,25,27,10,11,30,34,14,19,23,26,9,13,12,20,22,29,3,15,21,16,17,7,8,18,6/E:(1,2)(3,4)(6,7)(8,9)(10,11)(14,15)(29,30)(31,32)/CRV:27.5,34.6/rA:34nCCNCCSOOCCCCCCN+OO-OCCONCCCCCCNCCCCC/rB:s1;s2;s3;s4;s3;d6;d6;s6;s9;d10;s11;d12;d9s13;s13;d15;s15;s12;s18;s19;d20;s20;s22;s23;d24;s25;d26;d23s27;s26;s29;s30;s31;s32;s29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₃₀N₄O₆S
All Atoms:	64
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	3.81701
Area:	718.497
Solvation:	-14.1454
Coulombic:	-46.985

Bond Count [?]

All:	36
Single:	26
Double:	10
Rotors:	11
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	490.574
H-Bond Donors:	1
H-Bond Acceptors:	10
XLogP:	3.45
LogP (Chemaxon):	3.63

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