(1S,5S)-6-[(2-butyl-1H-imidazol-5-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

C17H31N5O2S — CID 133122776

IUPAC(1S,5S)-6-[(2-butyl-1H-imidazol-5-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
SMILESCCCCc1ncc(CN2C[C@@H]3CC[C@H]2CN(S(=O)(=O)N(C)C)C3)[nH]1
InChIInChI=1S/C17H31N5O2S/c1-4-5-6-17-18-9-15(19-17)12-21-10-14-7-8-16(21)13-22(11-14)25(23,24)20(2)3/h9,14,16H,4-8,10-13H2,1-3H3,(H,18,19)/t14-,16-/m0/s1
InChIKeyOPPOMJUWHBWNSM-HOCLYGCPSA-N
MW369.54 g/mol
LogP1.45
Rot. Bonds7

About (1S,5S)-6-[(2-butyl-1H-imidazol-5-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

(1S,5S)-6-[(2-butyl-1H-imidazol-5-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide (PubChem CID 133122776) has the molecular formula C17H31N5O2S and a molecular weight of 369.54 g/mol. Its IUPAC name is (1S,5S)-6-[(2-butyl-1H-imidazol-5-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide.

Molecular Properties

Compound Name(1S,5S)-6-[(2-butyl-1H-imidazol-5-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
PubChem CID133122776
Molecular FormulaC17H31N5O2S
Molecular Weight369.54 g/mol
Exact Mass369.22
IUPAC Name(1S,5S)-6-[(2-butyl-1H-imidazol-5-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
SMILESCCCCc1ncc(CN2C[C@@H]3CC[C@H]2CN(S(=O)(=O)N(C)C)C3)[nH]1
InChIInChI=1S/C17H31N5O2S/c1-4-5-6-17-18-9-15(19-17)12-21-10-14-7-8-16(21)13-22(11-14)25(23,24)20(2)3/h9,14,16H,4-8,10-13H2,1-3H3,(H,18,19)/t14-,16-/m0/s1
InChIKeyOPPOMJUWHBWNSM-HOCLYGCPSA-N
XLogP1.45
TPSA72.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.54
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-6-[(2-butyl-1H-imidazol-5-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
The IUPAC name of (1S,5S)-6-[(2-butyl-1H-imidazol-5-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide (CID 133122776) is (1S,5S)-6-[(2-butyl-1H-imidazol-5-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide.
What is the SMILES notation for (1S,5S)-6-[(2-butyl-1H-imidazol-5-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
The canonical SMILES for (1S,5S)-6-[(2-butyl-1H-imidazol-5-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide is CCCCc1ncc(CN2C[C@@H]3CC[C@H]2CN(S(=O)(=O)N(C)C)C3)[nH]1.
What is the InChIKey of (1S,5S)-6-[(2-butyl-1H-imidazol-5-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
The InChIKey is OPPOMJUWHBWNSM-HOCLYGCPSA-N. The full InChI is InChI=1S/C17H31N5O2S/c1-4-5-6-17-18-9-15(19-17)12-21-10-14-7-8-16(21)13-22(11-14)25(23,24)20(2)3/h9,14,16H,4-8,10-13H2,1-3H3,(H,18,19)/t14-,16-/m0/s1.
What are the key properties of (1S,5S)-6-[(2-butyl-1H-imidazol-5-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
(1S,5S)-6-[(2-butyl-1H-imidazol-5-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide has a molecular weight of 369.54 g/mol, XLogP of 1.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-6-[(2-butyl-1H-imidazol-5-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide is sourced from PubChem (CID 133122776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).