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Chemical ID: 4450906

Cc1ccc(cc1)S(=O)(=O)NCCCNS(=O)(=O)c2ccccc2[N+](=O)[O-]

Chemical ID:

4450906

Name [?]:

4-methyl-N-[3-(2-nitrophenyl)sulfonylaminopropyl]benzenesulfonamide

SMILES [?]:

Cc1ccc(cc1)S(=O)(=O)NCCCNS(=O)(=O)c2ccccc2[N+](=O)[O-]

InChi [?]:

InChI=1/C16H19N3O6S2/c1-13-7-9-14(10-8-13)26(22,23)17-11-4-12-18-27(24,25)16-6-3-2-5-15(16)19(20)21/h2-3,5-10,17-18H,4,11-12H2,1H3

InChi Info:

AuxInfo=1/0/N:1,22,21,13,23,20,3,7,4,6,12,14,2,5,24,19,11,15,25,26,27,9,10,17,18,8,16/E:(7,8)(9,10)(20,21)(22,23)(24,25)/CRV:19.5,26.6,27.6/rA:27nCCCCCCCSOONCCCNSOOCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;d8;s8;s11;s12;s13;s14;s15;d16;d16;s16;s19;d20;s21;d22;d19s23;s24;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₉N₃O₆S₂
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	6.13955
Area:	609.744
Solvation:	-9.10405
Coulombic:	-33.7619

Bond Count [?]

All:	28
Single:	17
Double:	11
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	413.471
H-Bond Donors:	2
H-Bond Acceptors:	9
XLogP:	2.1
LogP (Chemaxon):	2.15

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