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Chemical ID: 6429406

Chemical ID:

6429406

Name [?]:

ethyl 3-(p-tolylsulfonylamino)benzoate

SMILES [?]:

CCOC(=O)c1cccc(c1)NS(=O)(=O)c2ccc(cc2)C

InChi [?]:

InChI=1/C16H17NO4S/c1-3-21-16(18)13-5-4-6-14(11-13)17-22(19,20)15-9-7-12(2)8-10-15/h4-11,17H,3H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,22,2,8,7,9,18,20,17,21,11,19,6,10,16,4,12,5,14,15,3,13/E:(7,8)(9,10)(19,20)/CRV:22.6/rA:22nCCOCOCCCCCCNSOOCCCCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s10;s12;d13;d13;s13;s16;d17;s18;d19;d16s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₇NO₄S
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	10.4921
Area:	519.557
Solvation:	-2.4968
Coulombic:	-33.4091

Bond Count [?]

All:	23
Single:	14
Double:	9
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	319.377
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	3.51
LogP (Chemaxon):	2.97

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value