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Chemical ID: 5983825

CCC(C)C(C(=O)Nc1nnc(s1)c2cccc(c2)C)NC(=O)c3ccc(cc3Cl)[N+](=O)[O-]

Chemical ID:

5983825

Name [?]:

2-chloro-N-[2-methyl-1-[[5-(m-tolyl)-1,3,4-thiadiazol-2-yl]carbamoyl]butyl]-4-nitro-benzamide

SMILES [?]:

CCC(C)C(C(=O)Nc1nnc(s1)c2cccc(c2)C)NC(=O)c3ccc(cc3Cl)[N+](=O)[O-]

InChi [?]:

InChI=1/C22H22ClN5O4S/c1-4-13(3)18(24-19(29)16-9-8-15(28(31)32)11-17(16)23)20(30)25-22-27-26-21(33-22)14-7-5-6-12(2)10-14/h5-11,13,18H,4H2,1-3H3,(H,24,29)(H,25,27,30)

InChi Info:

AuxInfo=1/1/N:1,20,4,2,16,17,15,26,25,19,28,18,3,14,27,24,29,5,22,6,12,9,30,21,8,11,10,31,23,7,32,33,13/E:(31,32)/CRV:28.5/rA:33cCCCCCCONCNNCSCCCCCCCNCOCCCCCCClN+OO-/rB:s1;s2;s3;s3;s5;d6;s6;s8;d9;s10;d11;s9s12;s12;s14;d15;s16;d17;d14s18;s18;s5;s21;d22;s22;s24;d25;s26;d27;d24s28;s29;s27;d31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₂ClN₅O₄S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	2

ZAP Information [?]

Total:	8.60697
Area:	725.312
Solvation:	-9.52584
Coulombic:	-58.9863

Bond Count [?]

All:	35
Single:	24
Double:	11
Rotors:	10
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	487.96
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	5.93
LogP (Chemaxon):	4.99

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