1-N,1-N,5-N,5-N-tetrafluoro-3,7-bis[(4-nitrophenyl)sulfonyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-1,5-diamine

C18H16F4N6O9S2 — CID 10627405

IUPAC1-N,1-N,5-N,5-N-tetrafluoro-3,7-bis[(4-nitrophenyl)sulfonyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-1,5-diamine
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CC3(N(F)F)CN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC(N(F)F)(C2)O3)cc1
InChIInChI=1S/C18H16F4N6O9S2/c19-27(20)17-9-23(38(33,34)15-5-1-13(2-6-15)25(29)30)10-18(37-17,28(21)22)12-24(11-17)39(35,36)16-7-3-14(4-8-16)26(31)32/h1-8H,9-12H2
InChIKeyXJCLZIPWYJZYNQ-UHFFFAOYSA-N
MW600.49 g/mol
LogP1.76
Rot. Bonds8

About 1-N,1-N,5-N,5-N-tetrafluoro-3,7-bis[(4-nitrophenyl)sulfonyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-1,5-diamine

1-N,1-N,5-N,5-N-tetrafluoro-3,7-bis[(4-nitrophenyl)sulfonyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-1,5-diamine (PubChem CID 10627405) has the molecular formula C18H16F4N6O9S2 and a molecular weight of 600.49 g/mol. Its IUPAC name is 1-N,1-N,5-N,5-N-tetrafluoro-3,7-bis[(4-nitrophenyl)sulfonyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-1,5-diamine.

Molecular Properties

Compound Name1-N,1-N,5-N,5-N-tetrafluoro-3,7-bis[(4-nitrophenyl)sulfonyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-1,5-diamine
PubChem CID10627405
Molecular FormulaC18H16F4N6O9S2
Molecular Weight600.49 g/mol
Exact Mass600.04
IUPAC Name1-N,1-N,5-N,5-N-tetrafluoro-3,7-bis[(4-nitrophenyl)sulfonyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-1,5-diamine
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CC3(N(F)F)CN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC(N(F)F)(C2)O3)cc1
InChIInChI=1S/C18H16F4N6O9S2/c19-27(20)17-9-23(38(33,34)15-5-1-13(2-6-15)25(29)30)10-18(37-17,28(21)22)12-24(11-17)39(35,36)16-7-3-14(4-8-16)26(31)32/h1-8H,9-12H2
InChIKeyXJCLZIPWYJZYNQ-UHFFFAOYSA-N
XLogP1.76
TPSA176.75 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.49
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 120718684
3,3-dimethyl-1-(4-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 120779851
(1S,5R)-3-(4-nitrophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-amine
CID 99779560
1-(4-fluorophenyl)-4-(4-nitrophenyl)sulfonylpiperazine
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methyl (2R)-2-methyl-1-(4-nitrophenyl)sulfonylaziridine-2-carboxylate
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N-methyl-1-(4-nitrophenyl)sulfonylpiperidin-4-amine
CID 119979817
4-(4-nitrophenyl)sulfonyl-1-oxa-4-azaspiro[5.5]undecan-9-amine
CID 165494337
1-(4-methylphenyl)sulfonyl-4-(4-nitrophenyl)piperazin-4-ium chloride
CID 20786981
2-(chloromethyl)-4-(4-nitrophenyl)sulfonyl-1-oxa-4-azaspiro[5.6]dodecane
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[(1R,6S)-3-(4-nitrophenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-6-yl]methanamine
CID 162367513
(E)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]but-2-en-1-one
CID 9496267
1-(4-methylphenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 154576516

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,5-N,5-N-tetrafluoro-3,7-bis[(4-nitrophenyl)sulfonyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-1,5-diamine?
The IUPAC name of 1-N,1-N,5-N,5-N-tetrafluoro-3,7-bis[(4-nitrophenyl)sulfonyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-1,5-diamine (CID 10627405) is 1-N,1-N,5-N,5-N-tetrafluoro-3,7-bis[(4-nitrophenyl)sulfonyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-1,5-diamine.
What is the SMILES notation for 1-N,1-N,5-N,5-N-tetrafluoro-3,7-bis[(4-nitrophenyl)sulfonyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-1,5-diamine?
The canonical SMILES for 1-N,1-N,5-N,5-N-tetrafluoro-3,7-bis[(4-nitrophenyl)sulfonyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-1,5-diamine is O=[N+]([O-])c1ccc(S(=O)(=O)N2CC3(N(F)F)CN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC(N(F)F)(C2)O3)cc1.
What is the InChIKey of 1-N,1-N,5-N,5-N-tetrafluoro-3,7-bis[(4-nitrophenyl)sulfonyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-1,5-diamine?
The InChIKey is XJCLZIPWYJZYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F4N6O9S2/c19-27(20)17-9-23(38(33,34)15-5-1-13(2-6-15)25(29)30)10-18(37-17,28(21)22)12-24(11-17)39(35,36)16-7-3-14(4-8-16)26(31)32/h1-8H,9-12H2.
What are the key properties of 1-N,1-N,5-N,5-N-tetrafluoro-3,7-bis[(4-nitrophenyl)sulfonyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-1,5-diamine?
1-N,1-N,5-N,5-N-tetrafluoro-3,7-bis[(4-nitrophenyl)sulfonyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-1,5-diamine has a molecular weight of 600.49 g/mol, XLogP of 1.76, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N,5-N,5-N-tetrafluoro-3,7-bis[(4-nitrophenyl)sulfonyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-1,5-diamine is sourced from PubChem (CID 10627405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).