(1R,5S)-7-(4-bromophenyl)-3-(4-nitrophenyl)sulfonyl-6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptane

C20H20BrN3O4S — CID 102490239

IUPAC(1R,5S)-7-(4-bromophenyl)-3-(4-nitrophenyl)sulfonyl-6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptane
SMILESC=CCN1[C@@H]2CN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)C[C@H]1C2c1ccc(Br)cc1
InChIInChI=1S/C20H20BrN3O4S/c1-2-11-23-18-12-22(13-19(23)20(18)14-3-5-15(21)6-4-14)29(27,28)17-9-7-16(8-10-17)24(25)26/h2-10,18-20H,1,11-13H2/t18-,19+,20?
InChIKeyYEBBVPYYXQCNGQ-YOFSQIOKSA-N
MW478.37 g/mol
LogP3.38
Rot. Bonds6

About (1R,5S)-7-(4-bromophenyl)-3-(4-nitrophenyl)sulfonyl-6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptane

(1R,5S)-7-(4-bromophenyl)-3-(4-nitrophenyl)sulfonyl-6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 102490239) has the molecular formula C20H20BrN3O4S and a molecular weight of 478.37 g/mol. Its IUPAC name is (1R,5S)-7-(4-bromophenyl)-3-(4-nitrophenyl)sulfonyl-6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name(1R,5S)-7-(4-bromophenyl)-3-(4-nitrophenyl)sulfonyl-6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptane
PubChem CID102490239
Molecular FormulaC20H20BrN3O4S
Molecular Weight478.37 g/mol
Exact Mass477.04
IUPAC Name(1R,5S)-7-(4-bromophenyl)-3-(4-nitrophenyl)sulfonyl-6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptane
SMILESC=CCN1[C@@H]2CN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)C[C@H]1C2c1ccc(Br)cc1
InChIInChI=1S/C20H20BrN3O4S/c1-2-11-23-18-12-22(13-19(23)20(18)14-3-5-15(21)6-4-14)29(27,28)17-9-7-16(8-10-17)24(25)26/h2-10,18-20H,1,11-13H2/t18-,19+,20?
InChIKeyYEBBVPYYXQCNGQ-YOFSQIOKSA-N
XLogP3.38
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.37
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

N-[3-(4-nitrophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide
CID 89238635
(1S,5R)-3-(4-nitrophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-amine
CID 99779560
(2R)-2-(4-bromophenyl)-3-(4-nitrophenyl)sulfonyl-1,3-thiazolidine
CID 1104652
1-(4-bromophenyl)sulfonyl-3-ethylsulfonylazetidine
CID 121164715
(3S)-1-(4-nitrophenyl)sulfonylpiperidin-3-ol
CID 93033901
(2R,3R)-2-ethenyl-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)aziridine
CID 11617134
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(4-nitrophenyl)sulfonylpiperazine
CID 39977653
5-(4-bromophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66211809
2-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione
CID 24505258
[(8R)-9-(4-bromophenyl)-6-(2-nitrophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 118063572
1-bromo-4-nitrobenzene;ethane
CID 91498714
(2S,6S)-2-methyl-4-(4-nitrophenyl)sulfonyl-6-phenylmorpholine
CID 95220723

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-7-(4-bromophenyl)-3-(4-nitrophenyl)sulfonyl-6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of (1R,5S)-7-(4-bromophenyl)-3-(4-nitrophenyl)sulfonyl-6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptane (CID 102490239) is (1R,5S)-7-(4-bromophenyl)-3-(4-nitrophenyl)sulfonyl-6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for (1R,5S)-7-(4-bromophenyl)-3-(4-nitrophenyl)sulfonyl-6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for (1R,5S)-7-(4-bromophenyl)-3-(4-nitrophenyl)sulfonyl-6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptane is C=CCN1[C@@H]2CN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)C[C@H]1C2c1ccc(Br)cc1.
What is the InChIKey of (1R,5S)-7-(4-bromophenyl)-3-(4-nitrophenyl)sulfonyl-6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is YEBBVPYYXQCNGQ-YOFSQIOKSA-N. The full InChI is InChI=1S/C20H20BrN3O4S/c1-2-11-23-18-12-22(13-19(23)20(18)14-3-5-15(21)6-4-14)29(27,28)17-9-7-16(8-10-17)24(25)26/h2-10,18-20H,1,11-13H2/t18-,19+,20?.
What are the key properties of (1R,5S)-7-(4-bromophenyl)-3-(4-nitrophenyl)sulfonyl-6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptane?
(1R,5S)-7-(4-bromophenyl)-3-(4-nitrophenyl)sulfonyl-6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 478.37 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-7-(4-bromophenyl)-3-(4-nitrophenyl)sulfonyl-6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 102490239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).