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Chemical ID: 4376141

Cc1ccc(cc1)CN2CCN(CC2)S(=O)(=O)c3ccc(cc3)[N+](=O)[O-]

Chemical ID:

4376141

Name [?]:

1-(4-nitrophenyl)sulfonyl-4-(p-tolylmethyl)piperazine

SMILES [?]:

Cc1ccc(cc1)CN2CCN(CC2)S(=O)(=O)c3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C18H21N3O4S/c1-15-2-4-16(5-3-15)14-19-10-12-20(13-11-19)26(24,25)18-8-6-17(7-9-18)21(22)23/h2-9H,10-14H2,1H3

InChi Info:

AuxInfo=1/0/N:1,3,7,4,6,20,22,19,23,10,14,11,13,8,2,5,21,18,9,12,24,25,26,16,17,15/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(22,23)(24,25)/CRV:21.5,26.6/rA:26nCCCCCCCCNCCNCCSOOCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;s11;s12;s9s13;s12;d15;d15;s15;s18;d19;s20;d21;d18s22;s21;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₁N₃O₄S
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	5.79088
Area:	574.992
Solvation:	-8.58393
Coulombic:	-23.7435

Bond Count [?]

All:	28
Single:	19
Double:	9
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	375.443
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	2.67
LogP (Chemaxon):	3.17

Name Annotations

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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