N-[[1-(3,4,4-trimethylpent-2-enoyl)piperidin-3-yl]methyl]propane-2-sulfonamide

C17H32N2O3S — CID 127265050

IUPACN-[[1-(3,4,4-trimethylpent-2-enoyl)piperidin-3-yl]methyl]propane-2-sulfonamide
SMILESCC(=CC(=O)N1CCCC(CNS(=O)(=O)C(C)C)C1)C(C)(C)C
InChIInChI=1S/C17H32N2O3S/c1-13(2)23(21,22)18-11-15-8-7-9-19(12-15)16(20)10-14(3)17(4,5)6/h10,13,15,18H,7-9,11-12H2,1-6H3
InChIKeyQINQGBXTVUGFCF-UHFFFAOYSA-N
MW344.52 g/mol
LogP2.55
Rot. Bonds5

About N-[[1-(3,4,4-trimethylpent-2-enoyl)piperidin-3-yl]methyl]propane-2-sulfonamide

N-[[1-(3,4,4-trimethylpent-2-enoyl)piperidin-3-yl]methyl]propane-2-sulfonamide (PubChem CID 127265050) has the molecular formula C17H32N2O3S and a molecular weight of 344.52 g/mol. Its IUPAC name is N-[[1-(3,4,4-trimethylpent-2-enoyl)piperidin-3-yl]methyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[[1-(3,4,4-trimethylpent-2-enoyl)piperidin-3-yl]methyl]propane-2-sulfonamide
PubChem CID127265050
Molecular FormulaC17H32N2O3S
Molecular Weight344.52 g/mol
Exact Mass344.21
IUPAC NameN-[[1-(3,4,4-trimethylpent-2-enoyl)piperidin-3-yl]methyl]propane-2-sulfonamide
SMILESCC(=CC(=O)N1CCCC(CNS(=O)(=O)C(C)C)C1)C(C)(C)C
InChIInChI=1S/C17H32N2O3S/c1-13(2)23(21,22)18-11-15-8-7-9-19(12-15)16(20)10-14(3)17(4,5)6/h10,13,15,18H,7-9,11-12H2,1-6H3
InChIKeyQINQGBXTVUGFCF-UHFFFAOYSA-N
XLogP2.55
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.52
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-amino-2,2-dimethylpropanoyl)-3-[(sulfamoylamino)methyl]piperidine
CID 115426454
2,2-dimethyl-1-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]propan-1-one
CID 63241776
1-[2-methyl-2-(methylamino)propanoyl]-3-[(sulfamoylamino)methyl]piperidine
CID 62846901
(3S)-3-[(dimethylsulfamoylamino)methyl]-1-[(E)-4-methylpent-2-enoyl]piperidine
CID 25456204
N-[[1-(3-amino-2,2-dimethylpropanoyl)piperidin-3-yl]methyl]methanesulfonamide;hydrochloride
CID 119722478
N-[[(3S)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]methyl]-2-methylpropanamide
CID 97011282
1-(2-aminopropanoyl)-3-[(sulfamoylamino)methyl]piperidine
CID 54873272
N-(2-methylpropyl)-2-[3-[(propan-2-ylsulfonylamino)methyl]piperidin-1-yl]acetamide
CID 49449909
1-but-2-ynoyl-3-[(sulfamoylamino)methyl]piperidine
CID 107992574
N-[[(3R)-1-(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)piperidin-3-yl]methyl]propane-2-sulfonamide
CID 52539420
N-[[1-(3-methylbut-2-enoyl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide
CID 115556934
1-(3-chloro-2-methylpropanoyl)-3-[(sulfamoylamino)methyl]piperidine
CID 62727034

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3,4,4-trimethylpent-2-enoyl)piperidin-3-yl]methyl]propane-2-sulfonamide?
The IUPAC name of N-[[1-(3,4,4-trimethylpent-2-enoyl)piperidin-3-yl]methyl]propane-2-sulfonamide (CID 127265050) is N-[[1-(3,4,4-trimethylpent-2-enoyl)piperidin-3-yl]methyl]propane-2-sulfonamide.
What is the SMILES notation for N-[[1-(3,4,4-trimethylpent-2-enoyl)piperidin-3-yl]methyl]propane-2-sulfonamide?
The canonical SMILES for N-[[1-(3,4,4-trimethylpent-2-enoyl)piperidin-3-yl]methyl]propane-2-sulfonamide is CC(=CC(=O)N1CCCC(CNS(=O)(=O)C(C)C)C1)C(C)(C)C.
What is the InChIKey of N-[[1-(3,4,4-trimethylpent-2-enoyl)piperidin-3-yl]methyl]propane-2-sulfonamide?
The InChIKey is QINQGBXTVUGFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O3S/c1-13(2)23(21,22)18-11-15-8-7-9-19(12-15)16(20)10-14(3)17(4,5)6/h10,13,15,18H,7-9,11-12H2,1-6H3.
What are the key properties of N-[[1-(3,4,4-trimethylpent-2-enoyl)piperidin-3-yl]methyl]propane-2-sulfonamide?
N-[[1-(3,4,4-trimethylpent-2-enoyl)piperidin-3-yl]methyl]propane-2-sulfonamide has a molecular weight of 344.52 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3,4,4-trimethylpent-2-enoyl)piperidin-3-yl]methyl]propane-2-sulfonamide is sourced from PubChem (CID 127265050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).