N-[3-(3-chlorophenoxy)propyl]-4-(methoxymethyl)-N-methylpiperidine-1-sulfonamide

C17H27ClN2O4S — CID 131890746

IUPACN-[3-(3-chlorophenoxy)propyl]-4-(methoxymethyl)-N-methylpiperidine-1-sulfonamide
SMILESCOCC1CCN(S(=O)(=O)N(C)CCCOc2cccc(Cl)c2)CC1
InChIInChI=1S/C17H27ClN2O4S/c1-19(9-4-12-24-17-6-3-5-16(18)13-17)25(21,22)20-10-7-15(8-11-20)14-23-2/h3,5-6,13,15H,4,7-12,14H2,1-2H3
InChIKeyNWBUVASKCINKNW-UHFFFAOYSA-N
MW390.93 g/mol
LogP2.64
Rot. Bonds9

About N-[3-(3-chlorophenoxy)propyl]-4-(methoxymethyl)-N-methylpiperidine-1-sulfonamide

N-[3-(3-chlorophenoxy)propyl]-4-(methoxymethyl)-N-methylpiperidine-1-sulfonamide (PubChem CID 131890746) has the molecular formula C17H27ClN2O4S and a molecular weight of 390.93 g/mol. Its IUPAC name is N-[3-(3-chlorophenoxy)propyl]-4-(methoxymethyl)-N-methylpiperidine-1-sulfonamide.

Molecular Properties

Compound NameN-[3-(3-chlorophenoxy)propyl]-4-(methoxymethyl)-N-methylpiperidine-1-sulfonamide
PubChem CID131890746
Molecular FormulaC17H27ClN2O4S
Molecular Weight390.93 g/mol
Exact Mass390.14
IUPAC NameN-[3-(3-chlorophenoxy)propyl]-4-(methoxymethyl)-N-methylpiperidine-1-sulfonamide
SMILESCOCC1CCN(S(=O)(=O)N(C)CCCOc2cccc(Cl)c2)CC1
InChIInChI=1S/C17H27ClN2O4S/c1-19(9-4-12-24-17-6-3-5-16(18)13-17)25(21,22)20-10-7-15(8-11-20)14-23-2/h3,5-6,13,15H,4,7-12,14H2,1-2H3
InChIKeyNWBUVASKCINKNW-UHFFFAOYSA-N
XLogP2.64
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.93
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chlorophenoxy)propyl]-4-(methoxymethyl)-N-methylpiperidine-1-sulfonamide?
The IUPAC name of N-[3-(3-chlorophenoxy)propyl]-4-(methoxymethyl)-N-methylpiperidine-1-sulfonamide (CID 131890746) is N-[3-(3-chlorophenoxy)propyl]-4-(methoxymethyl)-N-methylpiperidine-1-sulfonamide.
What is the SMILES notation for N-[3-(3-chlorophenoxy)propyl]-4-(methoxymethyl)-N-methylpiperidine-1-sulfonamide?
The canonical SMILES for N-[3-(3-chlorophenoxy)propyl]-4-(methoxymethyl)-N-methylpiperidine-1-sulfonamide is COCC1CCN(S(=O)(=O)N(C)CCCOc2cccc(Cl)c2)CC1.
What is the InChIKey of N-[3-(3-chlorophenoxy)propyl]-4-(methoxymethyl)-N-methylpiperidine-1-sulfonamide?
The InChIKey is NWBUVASKCINKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2O4S/c1-19(9-4-12-24-17-6-3-5-16(18)13-17)25(21,22)20-10-7-15(8-11-20)14-23-2/h3,5-6,13,15H,4,7-12,14H2,1-2H3.
What are the key properties of N-[3-(3-chlorophenoxy)propyl]-4-(methoxymethyl)-N-methylpiperidine-1-sulfonamide?
N-[3-(3-chlorophenoxy)propyl]-4-(methoxymethyl)-N-methylpiperidine-1-sulfonamide has a molecular weight of 390.93 g/mol, XLogP of 2.64, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-chlorophenoxy)propyl]-4-(methoxymethyl)-N-methylpiperidine-1-sulfonamide is sourced from PubChem (CID 131890746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).