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Chemical ID: 3894987

COc1ccc(cc1OC)CCN(Cc2ccc(cc2)F)S(=O)(=O)c3ccc(cc3)C(=O)O

Chemical ID:

3894987

Name [?]:

4-[2-(3,4-dimethoxyphenyl)ethyl-[(4-fluorophenyl)methyl]sulfamoyl]benzoic acid

SMILES [?]:

COc1ccc(cc1OC)CCN(Cc2ccc(cc2)F)S(=O)(=O)c3ccc(cc3)C(=O)O

InChi [?]:

InChI=1/C24H24FNO6S/c1-31-22-12-5-17(15-23(22)32-2)13-14-26(16-18-3-8-20(25)9-4-18)33(29,30)21-10-6-19(7-11-21)24(27)28/h3-12,15H,13-14,16H2,1-2H3,(H,27,28)

InChi Info:

AuxInfo=1/1/N:1,10,16,20,5,27,29,17,19,26,30,4,11,12,7,14,6,15,28,18,25,3,8,31,21,13,32,33,23,24,2,9,22/E:(3,4)(6,7)(8,9)(10,11)(27,28)(29,30)/CRV:33.6/rA:33cCOCCCCCCOCCCNCCCCCCCFSOOCCCCCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s13;s14;s15;d16;s17;d18;d15s19;s18;s13;d22;d22;s22;s25;d26;s27;d28;d25s29;s28;d31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₄FNO₆S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	9.20638
Area:	685.038
Solvation:	-7.91957
Coulombic:	-53.8778

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	473.515
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	4.03
LogP (Chemaxon):	4.13

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