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Chemical ID: 6024841

CCCN(CC(=O)N(Cc1ccc(cc1)F)Cc2c(ccs2)C)C(=O)c3ccc(c(c3)[N+](=O)[O-])C

Chemical ID:

6024841

Name [?]:

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

SMILES [?]:

CCCN(CC(=O)N(Cc1ccc(cc1)F)Cc2c(ccs2)C)C(=O)c3ccc(c(c3)[N+](=O)[O-])C

InChi [?]:

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

InChi Info:

AuxInfo=1/0/N:1,35,23,2,28,11,15,27,12,14,20,3,21,31,9,17,5,29,19,10,26,13,30,18,6,24,16,4,8,32,7,25,33,34,22/E:(6,7)(9,10)(33,34)/CRV:30.5/rA:35nCCCNCCONCCCCCCCFCCCCCSCCOCCCCCCN+OO-C/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;s10;d11;s12;d13;d10s14;s13;s8;s17;d18;s19;d20;s18s21;s19;s4;d24;s24;s26;d27;s28;d29;d26s30;s30;d32;s32;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	7.55952
Area:	686.883
Solvation:	-9.61255
Coulombic:	-50.8709

Bond Count [?]

All:	37
Single:	26
Double:	11
Rotors:	12
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	497.583
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	4.45
LogP (Chemaxon):	5.17

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