ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6023842

c1cc(sc1)CN(Cc2ccc(cc2)F)C(=O)CN(CC3CCCO3)C(=O)c4ccc(cc4)Cl

Chemical ID:

6023842

Name [?]:

4-chloro-N-[[(4-fluorophenyl)methyl-(2-thienylmethyl)carbamoyl]methyl]-N-(tetrahydrofuran-2-ylmethyl)benzamide

SMILES [?]:

c1cc(sc1)CN(Cc2ccc(cc2)F)C(=O)CN(CC3CCCO3)C(=O)c4ccc(cc4)Cl

InChi [?]:

InChI=1/C26H26ClFN2O3S/c27-21-9-7-20(8-10-21)26(32)30(16-23-3-1-13-33-23)18-25(31)29(17-24-4-2-14-34-24)15-19-5-11-22(28)12-6-19/h2,4-12,14,23H,1,3,13,15-18H2

InChi Info:

AuxInfo=1/0/N:23,1,22,2,10,14,29,33,30,32,11,13,24,5,8,20,6,18,9,28,31,12,21,3,16,26,34,15,7,19,17,27,25,4/E:(5,6)(7,8)(9,10)(11,12)/rA:34cCCCSCCNCCCCCCCFCOCNCCCCCOCOCCCCCCCl/rB:s1;d2;s3;d1s4;s3;s6;s7;s8;s9;d10;s11;d12;d9s13;s12;s7;d16;s16;s18;s19;s20;s21;s22;s23;s21s24;s19;d26;s26;s28;d29;s30;d31;d28s32;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₆ClFN₂O₃S
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	10.573
Area:	665.741
Solvation:	-6.07051
Coulombic:	-47.4861

Bond Count [?]

All:	37
Single:	27
Double:	10
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	501.013
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	4.5
LogP (Chemaxon):	4.22

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value