N-[[1-(2-bromoacetyl)piperidin-4-yl]methyl]butane-1-sulfonamide

C12H23BrN2O3S — CID 54197067

IUPACN-[[1-(2-bromoacetyl)piperidin-4-yl]methyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)NCC1CCN(C(=O)CBr)CC1
InChIInChI=1S/C12H23BrN2O3S/c1-2-3-8-19(17,18)14-10-11-4-6-15(7-5-11)12(16)9-13/h11,14H,2-10H2,1H3
InChIKeyPMOSTZBAJVEVIL-UHFFFAOYSA-N
MW355.30 g/mol
LogP1.34
Rot. Bonds7

About N-[[1-(2-bromoacetyl)piperidin-4-yl]methyl]butane-1-sulfonamide

N-[[1-(2-bromoacetyl)piperidin-4-yl]methyl]butane-1-sulfonamide (PubChem CID 54197067) has the molecular formula C12H23BrN2O3S and a molecular weight of 355.30 g/mol. Its IUPAC name is N-[[1-(2-bromoacetyl)piperidin-4-yl]methyl]butane-1-sulfonamide.

Molecular Properties

Compound NameN-[[1-(2-bromoacetyl)piperidin-4-yl]methyl]butane-1-sulfonamide
PubChem CID54197067
Molecular FormulaC12H23BrN2O3S
Molecular Weight355.30 g/mol
Exact Mass354.06
IUPAC NameN-[[1-(2-bromoacetyl)piperidin-4-yl]methyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)NCC1CCN(C(=O)CBr)CC1
InChIInChI=1S/C12H23BrN2O3S/c1-2-3-8-19(17,18)14-10-11-4-6-15(7-5-11)12(16)9-13/h11,14H,2-10H2,1H3
InChIKeyPMOSTZBAJVEVIL-UHFFFAOYSA-N
XLogP1.34
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.30
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1-ethylpiperidin-4-yl)methyl]-4-hydroxybutane-1-sulfonamide
CID 114134633
N-[[1-(oxan-4-yl)piperidin-4-yl]methyl]butane-1-sulfonamide
CID 121109559
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-pentylsulfonylethanone;hydrochloride
CID 119645088
N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]butane-1-sulfonamide
CID 112995484
N-[[1-[2-(1-benzofuran-2-yl)-2-oxoacetyl]piperidin-4-yl]methyl]butane-1-sulfonamide
CID 56588472
N-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]butane-1-sulfonamide
CID 112991956
N-[2-(azepan-1-yl)-2-oxoethyl]butane-1-sulfonamide
CID 112995972
ethyl 4-[2-(butylsulfonylamino)acetyl]piperazine-1-carboxylate
CID 110285441
N-[(1-acetylpiperidin-4-yl)methyl]-3-phenylpropane-1-sulfonamide
CID 110736247
N-[2-(butylsulfonylamino)ethyl]cyclopropanecarboxamide
CID 108573610
2-ethoxy-N-[2-[4-(ethylaminomethyl)piperidin-1-yl]-2-oxoethyl]ethanesulfonamide
CID 119647948
N-[1-(3-cyclohexylpropanoyl)piperidin-4-yl]butane-1-sulfonamide
CID 108566173

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-bromoacetyl)piperidin-4-yl]methyl]butane-1-sulfonamide?
The IUPAC name of N-[[1-(2-bromoacetyl)piperidin-4-yl]methyl]butane-1-sulfonamide (CID 54197067) is N-[[1-(2-bromoacetyl)piperidin-4-yl]methyl]butane-1-sulfonamide.
What is the SMILES notation for N-[[1-(2-bromoacetyl)piperidin-4-yl]methyl]butane-1-sulfonamide?
The canonical SMILES for N-[[1-(2-bromoacetyl)piperidin-4-yl]methyl]butane-1-sulfonamide is CCCCS(=O)(=O)NCC1CCN(C(=O)CBr)CC1.
What is the InChIKey of N-[[1-(2-bromoacetyl)piperidin-4-yl]methyl]butane-1-sulfonamide?
The InChIKey is PMOSTZBAJVEVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BrN2O3S/c1-2-3-8-19(17,18)14-10-11-4-6-15(7-5-11)12(16)9-13/h11,14H,2-10H2,1H3.
What are the key properties of N-[[1-(2-bromoacetyl)piperidin-4-yl]methyl]butane-1-sulfonamide?
N-[[1-(2-bromoacetyl)piperidin-4-yl]methyl]butane-1-sulfonamide has a molecular weight of 355.30 g/mol, XLogP of 1.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-bromoacetyl)piperidin-4-yl]methyl]butane-1-sulfonamide is sourced from PubChem (CID 54197067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).