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Chemical ID: 6024416

Cc1ccc(cc1[N+](=O)[O-])C(=O)N(CC(=O)N(Cc2ccc(cc2)F)Cc3c(ccs3)C)C(C)C

Chemical ID:

6024416

Name [?]:

N-[[(4-fluorophenyl)methyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-isopropyl-4-methyl-3-nitro-benzamide

SMILES [?]:

Cc1ccc(cc1[N+](=O)[O-])C(=O)N(CC(=O)N(Cc2ccc(cc2)F)Cc3c(ccs3)C)C(C)C

InChi [?]:

InChI=1/C26H28FN3O4S/c1-17(2)29(26(32)21-8-5-18(3)23(13-21)30(33)34)16-25(31)28(15-24-19(4)11-12-35-24)14-20-6-9-22(27)10-7-20/h5-13,17H,14-16H2,1-4H3

InChi Info:

AuxInfo=1/0/N:34,35,1,32,3,20,24,4,21,23,29,30,6,18,26,14,33,2,28,19,5,22,7,27,15,11,25,17,13,8,16,12,9,10,31/E:(1,2)(6,7)(9,10)(33,34)/CRV:30.5/rA:35nCCCCCCCN+OO-CONCCONCCCCCCCFCCCCCSCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s5;d11;s11;s13;s14;d15;s15;s17;s18;s19;d20;s21;d22;d19s23;s22;s17;s26;d27;s28;d29;s27s30;s28;s13;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₈FN₃O₄S
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	6.91622
Area:	648.367
Solvation:	-9.29296
Coulombic:	-51.1626

Bond Count [?]

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

Chemical Properties

Molecular Weight:	497.583
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	4.55
LogP (Chemaxon):	5.11

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