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Chemical ID: 6234285

CCC1CCCCN1S(=O)(=O)c2ccc(cc2)C(=O)N=c3n(c4ccc(cc4s3)OCC)CC

Chemical ID:

6234285

Name [?]:

N-(6-ethoxy-3-ethyl-benzothiazol-2-ylidene)-4-[(2-ethyl-1-piperidyl)sulfonyl]benzamide

SMILES [?]:

CCC1CCCCN1S(=O)(=O)c2ccc(cc2)C(=O)N=c3n(c4ccc(cc4s3)OCC)CC

InChi [?]:

InChI=1/C25H31N3O4S2/c1-4-19-9-7-8-16-28(19)34(30,31)21-13-10-18(11-14-21)24(29)26-25-27(5-2)22-15-12-20(32-6-3)17-23(22)33-25/h10-15,17,19H,4-9,16H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,34,32,2,33,31,5,6,4,14,16,25,13,17,24,7,27,15,3,26,12,23,28,18,21,20,22,8,19,10,11,30,29,9/E:(10,11)(13,14)(30,31)/CRV:34.6/rA:34cCCCCCCCNSOOCCCCCCCONCNCCCCCCSOCCCC/rB:s1;s2;s3;s4;s5;s6;s3s7;s8;d9;d9;s9;s12;d13;s14;d15;d12s16;s15;d18;s18;w20;s21;s22;s23;d24;s25;d26;d23s27;s21s28;s26;s30;s31;s22;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₃₁N₃O₄S₂
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	2

ZAP Information [?]

Total:	13.6473
Area:	707.586
Solvation:	-4.04238
Coulombic:	-39.5853

Bond Count [?]

All:	37
Single:	27
Double:	10
Rotors:	8
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	501.663
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	5.38
LogP (Chemaxon):	5.78

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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