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Chemical ID: 4326282

CCC(C)NC(=O)c1ccc(cc1)CN(c2ccc(cc2)OCC)S(=O)(=O)c3ccc(cc3)C

Chemical ID:

4326282

Name [?]:

4-[[(4-ethoxyphenyl)-(p-tolylsulfonyl)amino]methyl]-N-sec-butyl-benzamide

SMILES [?]:

CCC(C)NC(=O)c1ccc(cc1)CN(c2ccc(cc2)OCC)S(=O)(=O)c3ccc(cc3)C

InChi [?]:

InChI=1/C27H32N2O4S/c1-5-21(4)28-27(30)23-11-9-22(10-12-23)19-29(24-13-15-25(16-14-24)33-6-2)34(31,32)26-17-7-20(3)8-18-26/h7-18,21H,5-6,19H2,1-4H3,(H,28,30)

InChi Info:

AuxInfo=1/1/N:1,24,34,4,2,23,30,32,10,12,9,13,17,21,18,20,29,33,14,31,3,11,8,16,19,28,6,5,15,7,26,27,22,25/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(31,32)/CRV:34.6/rA:34cCCCCNCOCCCCCCCNCCCCCCOCCSOOCCCCCCC/rB:s1;s2;s3;s3;s5;d6;s6;s8;d9;s10;d11;d8s12;s11;s14;s15;s16;d17;s18;d19;d16s20;s19;s22;s23;s15;d25;d25;s25;s28;d29;s30;d31;d28s32;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₂N₂O₄S
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	2

ZAP Information [?]

Total:	13.2596
Area:	710.068
Solvation:	-4.49206
Coulombic:	-39.3562

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	11
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	480.62
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	6.41
LogP (Chemaxon):	5.31

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

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Chemical Mix	Source	External ID	Descriptor	Value