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Chemical ID: 5485882

COc1ccc(cc1S(=O)(=O)N2CCOCC2)NS(=O)(=O)c3ccc4ccccc4c3

Chemical ID:

5485882

Name [?]:

N-(4-methoxy-3-morpholinosulfonyl-phenyl)naphthalene-2-sulfonamide

SMILES [?]:

COc1ccc(cc1S(=O)(=O)N2CCOCC2)NS(=O)(=O)c3ccc4ccccc4c3

InChi [?]:

InChI=1/C21H22N2O6S2/c1-28-20-9-7-18(15-21(20)31(26,27)23-10-12-29-13-11-23)22-30(24,25)19-8-6-16-4-2-3-5-17(16)14-19/h2-9,14-15,22H,10-13H2,1H3

InChi Info:

AuxInfo=1/0/N:1,27,28,26,29,24,5,23,4,13,17,14,16,31,7,25,30,6,22,3,8,18,12,20,21,10,11,2,15,19,9/E:(10,11)(12,13)(24,25)(26,27)/CRV:30.6,31.6/rA:31nCOCCCCCCSOONCCOCCNSOOCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;d9;s9;s12;s13;s14;s15;s12s16;s6;s18;d19;d19;s19;s22;d23;s24;s25;d26;s27;d28;d25s29;d22s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₂N₂O₆S₂
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	10.13
Area:	625.016
Solvation:	-5.4954
Coulombic:	-35.1219

Bond Count [?]

All:	34
Single:	22
Double:	12
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	462.541
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	2.58
LogP (Chemaxon):	2.14

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