N-[1-[(1R,2R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]propane-1-sulfonamide

C20H34N4O4S — CID 110195581

IUPACN-[1-[(1R,2R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NC1CCN(C(=O)N2C[C@H]3C[C@H](C2)[C@H]2CCCC(=O)N2C3)CC1
InChIInChI=1S/C20H34N4O4S/c1-2-10-29(27,28)21-17-6-8-22(9-7-17)20(26)23-12-15-11-16(14-23)18-4-3-5-19(25)24(18)13-15/h15-18,21H,2-14H2,1H3/t15-,16-,18-/m1/s1
InChIKeyNHOCJEWBQPFQBH-JFIYKMOQSA-N
MW426.58 g/mol
LogP1.23
Rot. Bonds4

About N-[1-[(1R,2R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]propane-1-sulfonamide

N-[1-[(1R,2R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]propane-1-sulfonamide (PubChem CID 110195581) has the molecular formula C20H34N4O4S and a molecular weight of 426.58 g/mol. Its IUPAC name is N-[1-[(1R,2R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[1-[(1R,2R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]propane-1-sulfonamide
PubChem CID110195581
Molecular FormulaC20H34N4O4S
Molecular Weight426.58 g/mol
Exact Mass426.23
IUPAC NameN-[1-[(1R,2R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NC1CCN(C(=O)N2C[C@H]3C[C@H](C2)[C@H]2CCCC(=O)N2C3)CC1
InChIInChI=1S/C20H34N4O4S/c1-2-10-29(27,28)21-17-6-8-22(9-7-17)20(26)23-12-15-11-16(14-23)18-4-3-5-19(25)24(18)13-15/h15-18,21H,2-14H2,1H3/t15-,16-,18-/m1/s1
InChIKeyNHOCJEWBQPFQBH-JFIYKMOQSA-N
XLogP1.23
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[1-[(1R,2R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]propane-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(1R,2R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]propane-1-sulfonamide?
The IUPAC name of N-[1-[(1R,2R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]propane-1-sulfonamide (CID 110195581) is N-[1-[(1R,2R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]propane-1-sulfonamide.
What is the SMILES notation for N-[1-[(1R,2R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]propane-1-sulfonamide?
The canonical SMILES for N-[1-[(1R,2R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]propane-1-sulfonamide is CCCS(=O)(=O)NC1CCN(C(=O)N2C[C@H]3C[C@H](C2)[C@H]2CCCC(=O)N2C3)CC1.
What is the InChIKey of N-[1-[(1R,2R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]propane-1-sulfonamide?
The InChIKey is NHOCJEWBQPFQBH-JFIYKMOQSA-N. The full InChI is InChI=1S/C20H34N4O4S/c1-2-10-29(27,28)21-17-6-8-22(9-7-17)20(26)23-12-15-11-16(14-23)18-4-3-5-19(25)24(18)13-15/h15-18,21H,2-14H2,1H3/t15-,16-,18-/m1/s1.
What are the key properties of N-[1-[(1R,2R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]propane-1-sulfonamide?
N-[1-[(1R,2R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]propane-1-sulfonamide has a molecular weight of 426.58 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(1R,2R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]propane-1-sulfonamide is sourced from PubChem (CID 110195581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).