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Chemical ID: 5992464

CN(C)c1ccc(cc1)c2nnc(s2)NC(=O)C3CCCN3C(=O)c4ccc(c(c4)[N+](=O)[O-])Cl

Chemical ID:

5992464

Name [?]:

1-(4-chloro-3-nitro-benzoyl)-N-[5-(4-dimethylaminophenyl)-1,3,4-thiadiazol-2-yl]-pyrrolidine-2-carboxamide

SMILES [?]:

CN(C)c1ccc(cc1)c2nnc(s2)NC(=O)C3CCCN3C(=O)c4ccc(c(c4)[N+](=O)[O-])Cl

InChi [?]:

InChI=1/C22H21ClN6O4S/c1-27(2)15-8-5-13(6-9-15)20-25-26-22(34-20)24-19(30)17-4-3-11-28(17)21(31)14-7-10-16(23)18(12-14)29(32)33/h5-10,12,17H,3-4,11H2,1-2H3,(H,24,26,30)

InChi Info:

AuxInfo=1/1/N:1,3,20,19,6,8,26,5,9,27,21,30,7,25,4,28,18,29,16,10,23,13,34,15,11,12,2,22,31,17,24,32,33,14/E:(1,2)(5,6)(8,9)(32,33)/CRV:29.5/rA:34cCNCCCCCCCCNNCSNCOCCCCNCOCCCCCCN+OO-Cl/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;d10;s11;d12;s10s13;s13;s15;d16;s16;s18;s19;s20;s18s21;s22;d23;s23;s25;d26;s27;d28;d25s29;s29;d31;s31;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₁ClN₆O₄S
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	7.02346
Area:	723.432
Solvation:	-11.0623
Coulombic:	-57.777

Bond Count [?]

All:	37
Single:	26
Double:	11
Rotors:	8
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	500.959
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	4.7
LogP (Chemaxon):	3.74

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