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Chemical ID: 7220053

Cc1c(c(n(n1)C(F)F)C)S(=O)(=O)N2CC[NH+](CC2)Cc3ccc(c(c3)Cl)Cl

Chemical ID:

7220053

Name [?]:

1-[(3,4-dichlorophenyl)methyl]-4-[1-(difluoromethyl)-3,5-dimethyl-pyrazol-4-yl]sulfonyl-2,3,5,6-tetrahydropyrazine

SMILES [?]:

Cc1c(c(n(n1)C(F)F)C)S(=O)(=O)N2CC[NH+](CC2)Cc3ccc(c(c3)Cl)Cl

InChi [?]:

InChI=1/C17H20Cl2F2N4O2S/c1-11-16(12(2)25(22-11)17(20)21)28(26,27)24-7-5-23(6-8-24)10-13-3-4-14(18)15(19)9-13/h3-4,9,17H,5-8,10H2,1-2H3/p+1

InChi Info:

AuxInfo=1/1/N:1,10,22,23,16,18,15,19,26,20,2,4,21,24,25,3,7,28,27,8,9,6,17,14,5,12,13,11/E:(5,6)(7,8)(20,21)(26,27)/CRV:28.6/rA:28nCCCCNNCFFCSOONCCN+CCCCCCCCCClCl/rB:s1;s2;d3;s4;d2s5;s5;s7;s7;s4;s3;d11;d11;s11;s14;s15;s16;s17;s14s18;s17;s20;s21;d22;s23;d24;d21s25;s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₁Cl₂F₂N₄O₂S+
All Atoms:	49
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	-22.3768
Area:	607.931
Solvation:	-37.5751
Coulombic:	11.7749

Bond Count [?]

All:	30
Single:	23
Double:	7
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	454.343
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.29
LogP (Chemaxon):	3.1

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