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Chemical ID: 4490590

COc1ccc(cc1)S(=O)(=O)N(CCc2ccccc2)CC(=O)NCc3ccncc3

Chemical ID:

4490590

Name [?]:

2-[(4-methoxyphenyl)sulfonyl-phenethyl-amino]-N-(4-pyridylmethyl)acetamide

SMILES [?]:

COc1ccc(cc1)S(=O)(=O)N(CCc2ccccc2)CC(=O)NCc3ccncc3

InChi [?]:

InChI=1/C23H25N3O4S/c1-30-21-7-9-22(10-8-21)31(28,29)26(16-13-19-5-3-2-4-6-19)18-23(27)25-17-20-11-14-24-15-12-20/h2-12,14-15H,13,16-18H2,1H3,(H,25,27)

InChi Info:

AuxInfo=1/1/N:1,18,17,19,16,20,4,8,5,7,27,31,14,28,30,13,25,21,15,26,3,6,22,29,24,12,23,10,11,2,9/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(28,29)/CRV:31.6/rA:31cCOCCCCCCSOONCCCCCCCCCCONCCCCNCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;d9;s9;s12;s13;s14;s15;d16;s17;d18;d15s19;s12;s21;d22;s22;s24;s25;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₅N₃O₄S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	11.5241
Area:	677.983
Solvation:	-5.42547
Coulombic:	-41.3291

Bond Count [?]

All:	33
Single:	21
Double:	12
Rotors:	11
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	439.528
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	2.52
LogP (Chemaxon):	2.34

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