N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]pent-4-yne-1-sulfonamide

C17H22F2N2O2S — CID 100613834

IUPACN-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]pent-4-yne-1-sulfonamide
SMILESC#CCCCS(=O)(=O)NC1CCN(Cc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C17H22F2N2O2S/c1-2-3-4-11-24(22,23)20-15-7-9-21(10-8-15)13-14-5-6-16(18)17(19)12-14/h1,5-6,12,15,20H,3-4,7-11,13H2
InChIKeyVWPROXFLRXSZLX-UHFFFAOYSA-N
MW356.44 g/mol
LogP2.26
Rot. Bonds7

About N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]pent-4-yne-1-sulfonamide

N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]pent-4-yne-1-sulfonamide (PubChem CID 100613834) has the molecular formula C17H22F2N2O2S and a molecular weight of 356.44 g/mol. Its IUPAC name is N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]pent-4-yne-1-sulfonamide.

Molecular Properties

Compound NameN-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]pent-4-yne-1-sulfonamide
PubChem CID100613834
Molecular FormulaC17H22F2N2O2S
Molecular Weight356.44 g/mol
Exact Mass356.14
IUPAC NameN-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]pent-4-yne-1-sulfonamide
SMILESC#CCCCS(=O)(=O)NC1CCN(Cc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C17H22F2N2O2S/c1-2-3-4-11-24(22,23)20-15-7-9-21(10-8-15)13-14-5-6-16(18)17(19)12-14/h1,5-6,12,15,20H,3-4,7-11,13H2
InChIKeyVWPROXFLRXSZLX-UHFFFAOYSA-N
XLogP2.26
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-2,4-dimethylbenzenesulfonamide
CID 60534426
methyl 1-[(3,4-difluorophenyl)methyl]piperidine-4-carboxylate
CID 78912325
N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide
CID 119857425
N-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methyl]cyclopropanamine
CID 82919208
1-amino-N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]cyclopropane-1-carboxamide
CID 119857361
(1S,2R,3S,4R)-3-amino-N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 118784005
[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-phenylmethanone
CID 134116002
N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-(methanesulfonamido)-4-methylbenzamide
CID 55950566
1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-(1-hydroxypropan-2-yl)urea
CID 110901505
N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-5-ethyl-1,3,4-oxadiazol-2-amine
CID 154868110
(3R,4R)-1-[(3,4-difluorophenyl)methyl]-4-(dimethylsulfamoylamino)-3-hydroxypiperidine
CID 118762309
2-amino-N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]benzamide
CID 119946714

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]pent-4-yne-1-sulfonamide?
The IUPAC name of N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]pent-4-yne-1-sulfonamide (CID 100613834) is N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]pent-4-yne-1-sulfonamide.
What is the SMILES notation for N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]pent-4-yne-1-sulfonamide?
The canonical SMILES for N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]pent-4-yne-1-sulfonamide is C#CCCCS(=O)(=O)NC1CCN(Cc2ccc(F)c(F)c2)CC1.
What is the InChIKey of N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]pent-4-yne-1-sulfonamide?
The InChIKey is VWPROXFLRXSZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N2O2S/c1-2-3-4-11-24(22,23)20-15-7-9-21(10-8-15)13-14-5-6-16(18)17(19)12-14/h1,5-6,12,15,20H,3-4,7-11,13H2.
What are the key properties of N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]pent-4-yne-1-sulfonamide?
N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]pent-4-yne-1-sulfonamide has a molecular weight of 356.44 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]pent-4-yne-1-sulfonamide is sourced from PubChem (CID 100613834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).