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Chemical ID: 6333153

c1cc(ccc1[N+](=O)[O-])S(=O)(=O)N2CCCC(C2)C(=O)N3CCCCCC3

Chemical ID:

6333153

Name [?]:

azepan-1-yl-[1-(4-nitrophenyl)sulfonyl-3-piperidyl]-methanone

SMILES [?]:

c1cc(ccc1[N+](=O)[O-])S(=O)(=O)N2CCCC(C2)C(=O)N3CCCCCC3

InChi [?]:

InChI=1/C18H25N3O5S/c22-18(19-11-3-1-2-4-12-19)15-6-5-13-20(14-15)27(25,26)17-9-7-16(8-10-17)21(23)24/h7-10,15H,1-6,11-14H2

InChi Info:

AuxInfo=1/0/N:24,25,23,26,15,16,1,5,2,4,22,27,14,18,17,6,3,19,21,13,7,20,8,9,11,12,10/E:(1,2)(3,4)(7,8)(9,10)(11,12)(23,24)(25,26)/CRV:21.5,27.6/rA:27cCCCCCCN+OO-SOONCCCCCCONCCCCCC/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s3;d10;d10;s10;s13;s14;s15;s16;s13s17;s17;d19;s19;s21;s22;s23;s24;s25;s21s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₅N₃O₅S
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	2

ZAP Information [?]

Total:	6.07695
Area:	581.827
Solvation:	-8.46873
Coulombic:	-34.0047

Bond Count [?]

All:	29
Single:	22
Double:	7
Rotors:	5
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	395.474
H-Bond Donors:	0
H-Bond Acceptors:	8
XLogP:	1.95
LogP (Chemaxon):	2.07

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