3-butyl-7-(4,5-dibromothiophen-2-yl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane

C17H26Br2N2O2S2 — CID 3078262

IUPAC3-butyl-7-(4,5-dibromothiophen-2-yl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane
SMILESCCCCN1CC2CN(S(=O)(=O)c3cc(Br)c(Br)s3)CC(C1)C2(C)C
InChIInChI=1S/C17H26Br2N2O2S2/c1-4-5-6-20-8-12-10-21(11-13(9-20)17(12,2)3)25(22,23)15-7-14(18)16(19)24-15/h7,12-13H,4-6,8-11H2,1-3H3
InChIKeyPCTRGNZMGSLVKE-UHFFFAOYSA-N
MW514.35 g/mol
LogP4.65
Rot. Bonds5

About 3-butyl-7-(4,5-dibromothiophen-2-yl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane

3-butyl-7-(4,5-dibromothiophen-2-yl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane (PubChem CID 3078262) has the molecular formula C17H26Br2N2O2S2 and a molecular weight of 514.35 g/mol. Its IUPAC name is 3-butyl-7-(4,5-dibromothiophen-2-yl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name3-butyl-7-(4,5-dibromothiophen-2-yl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane
PubChem CID3078262
Molecular FormulaC17H26Br2N2O2S2
Molecular Weight514.35 g/mol
Exact Mass511.98
IUPAC Name3-butyl-7-(4,5-dibromothiophen-2-yl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane
SMILESCCCCN1CC2CN(S(=O)(=O)c3cc(Br)c(Br)s3)CC(C1)C2(C)C
InChIInChI=1S/C17H26Br2N2O2S2/c1-4-5-6-20-8-12-10-21(11-13(9-20)17(12,2)3)25(22,23)15-7-14(18)16(19)24-15/h7,12-13H,4-6,8-11H2,1-3H3
InChIKeyPCTRGNZMGSLVKE-UHFFFAOYSA-N
XLogP4.65
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.35
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-butyl-7-(4,5-dibromothiophen-2-yl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane with MolForge

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Related Compounds

4,5-dibromo-N-methyl-N-[(2R)-4-(4-methylpiperidin-1-yl)butan-2-yl]thiophene-2-sulfonamide
CID 10767321
3,7-Diazabicyclo(3.3.1)nonane, 9,9-dimethyl-3-ethyl-7-(2-thienylsulfonyl)-
CID 3078260
4,5-dibromo-N-[3-(4-methylpiperidin-1-yl)propyl]thiophene-2-sulfonamide
CID 4082147
1-[(5-Bromothiophen-2-YL)sulfonyl]-4-[(piperidin-1-YL)methyl]piperidine
CID 46287316
1-[(5-Bromothiophen-2-YL)sulfonyl]-4-[(4-methylpiperidin-1-YL)methyl]piperidine
CID 46287353
1-[[1-(5-Bromothiophen-2-yl)sulfonylpiperidin-4-yl]methyl]-3-methylpiperidine
CID 46287408
4,5-dibromo-N-methyl-N-[3-(4-methylpiperidin-1-yl)cyclopentyl]thiophene-2-sulfonamide
CID 69421250
4,5-dibromo-N-methyl-N-[(1R,3S)-3-(4-methylpiperidin-1-yl)cyclopentyl]thiophene-2-sulfonamide
CID 69421252
4,5-dibromo-N-methyl-N-[(1S,3R)-3-(4-methylpiperidin-1-yl)cyclopentyl]thiophene-2-sulfonamide
CID 69421253
1-(5-Bromothiophen-2-yl)sulfonyl-4-tert-butylpiperidine
CID 55032535
5-bromo-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]thiophene-2-sulfonamide
CID 55175394
N-[[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]methyl]-N-ethylethanamine
CID 61392261

Frequently Asked Questions

What is the IUPAC name of 3-butyl-7-(4,5-dibromothiophen-2-yl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane?
The IUPAC name of 3-butyl-7-(4,5-dibromothiophen-2-yl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane (CID 3078262) is 3-butyl-7-(4,5-dibromothiophen-2-yl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane.
What is the SMILES notation for 3-butyl-7-(4,5-dibromothiophen-2-yl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane?
The canonical SMILES for 3-butyl-7-(4,5-dibromothiophen-2-yl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane is CCCCN1CC2CN(S(=O)(=O)c3cc(Br)c(Br)s3)CC(C1)C2(C)C.
What is the InChIKey of 3-butyl-7-(4,5-dibromothiophen-2-yl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane?
The InChIKey is PCTRGNZMGSLVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26Br2N2O2S2/c1-4-5-6-20-8-12-10-21(11-13(9-20)17(12,2)3)25(22,23)15-7-14(18)16(19)24-15/h7,12-13H,4-6,8-11H2,1-3H3.
What are the key properties of 3-butyl-7-(4,5-dibromothiophen-2-yl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane?
3-butyl-7-(4,5-dibromothiophen-2-yl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane has a molecular weight of 514.35 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-7-(4,5-dibromothiophen-2-yl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane is sourced from PubChem (CID 3078262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).