N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]but-3-ene-1-sulfonamide

C16H23ClN2O2S — CID 71850804

IUPACN-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]but-3-ene-1-sulfonamide
SMILESC=CCCS(=O)(=O)NC1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H23ClN2O2S/c1-2-3-12-22(20,21)18-16-8-10-19(11-9-16)13-14-4-6-15(17)7-5-14/h2,4-7,16,18H,1,3,8-13H2
InChIKeyDRCXDBVXAHPVJB-UHFFFAOYSA-N
MW342.89 g/mol
LogP2.80
Rot. Bonds7

About N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]but-3-ene-1-sulfonamide

N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]but-3-ene-1-sulfonamide (PubChem CID 71850804) has the molecular formula C16H23ClN2O2S and a molecular weight of 342.89 g/mol. Its IUPAC name is N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]but-3-ene-1-sulfonamide.

Molecular Properties

Compound NameN-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]but-3-ene-1-sulfonamide
PubChem CID71850804
Molecular FormulaC16H23ClN2O2S
Molecular Weight342.89 g/mol
Exact Mass342.12
IUPAC NameN-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]but-3-ene-1-sulfonamide
SMILESC=CCCS(=O)(=O)NC1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H23ClN2O2S/c1-2-3-12-22(20,21)18-16-8-10-19(11-9-16)13-14-4-6-15(17)7-5-14/h2,4-7,16,18H,1,3,8-13H2
InChIKeyDRCXDBVXAHPVJB-UHFFFAOYSA-N
XLogP2.80
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.89
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]but-3-ene-1-sulfonamide?
The IUPAC name of N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]but-3-ene-1-sulfonamide (CID 71850804) is N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]but-3-ene-1-sulfonamide.
What is the SMILES notation for N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]but-3-ene-1-sulfonamide?
The canonical SMILES for N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]but-3-ene-1-sulfonamide is C=CCCS(=O)(=O)NC1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]but-3-ene-1-sulfonamide?
The InChIKey is DRCXDBVXAHPVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O2S/c1-2-3-12-22(20,21)18-16-8-10-19(11-9-16)13-14-4-6-15(17)7-5-14/h2,4-7,16,18H,1,3,8-13H2.
What are the key properties of N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]but-3-ene-1-sulfonamide?
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]but-3-ene-1-sulfonamide has a molecular weight of 342.89 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]but-3-ene-1-sulfonamide is sourced from PubChem (CID 71850804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).