4-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]oxy-N-methyl-N-prop-2-enylbutan-1-amine

C19H29ClN2O3S — CID 10294448

IUPAC4-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]oxy-N-methyl-N-prop-2-enylbutan-1-amine
SMILESC=CCN(C)CCCCOC1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H29ClN2O3S/c1-3-12-21(2)13-4-5-16-25-18-10-14-22(15-11-18)26(23,24)19-8-6-17(20)7-9-19/h3,6-9,18H,1,4-5,10-16H2,2H3
InChIKeyKIKWACLIJOGFAI-UHFFFAOYSA-N
MW400.97 g/mol
LogP3.41
Rot. Bonds10

About 4-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]oxy-N-methyl-N-prop-2-enylbutan-1-amine

4-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]oxy-N-methyl-N-prop-2-enylbutan-1-amine (PubChem CID 10294448) has the molecular formula C19H29ClN2O3S and a molecular weight of 400.97 g/mol. Its IUPAC name is 4-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]oxy-N-methyl-N-prop-2-enylbutan-1-amine.

Molecular Properties

Compound Name4-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]oxy-N-methyl-N-prop-2-enylbutan-1-amine
PubChem CID10294448
Molecular FormulaC19H29ClN2O3S
Molecular Weight400.97 g/mol
Exact Mass400.16
IUPAC Name4-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]oxy-N-methyl-N-prop-2-enylbutan-1-amine
SMILESC=CCN(C)CCCCOC1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H29ClN2O3S/c1-3-12-21(2)13-4-5-16-25-18-10-14-22(15-11-18)26(23,24)19-8-6-17(20)7-9-19/h3,6-9,18H,1,4-5,10-16H2,2H3
InChIKeyKIKWACLIJOGFAI-UHFFFAOYSA-N
XLogP3.41
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.97
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]oxy-N-methyl-N-prop-2-enylbutan-1-amine?
The IUPAC name of 4-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]oxy-N-methyl-N-prop-2-enylbutan-1-amine (CID 10294448) is 4-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]oxy-N-methyl-N-prop-2-enylbutan-1-amine.
What is the SMILES notation for 4-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]oxy-N-methyl-N-prop-2-enylbutan-1-amine?
The canonical SMILES for 4-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]oxy-N-methyl-N-prop-2-enylbutan-1-amine is C=CCN(C)CCCCOC1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]oxy-N-methyl-N-prop-2-enylbutan-1-amine?
The InChIKey is KIKWACLIJOGFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClN2O3S/c1-3-12-21(2)13-4-5-16-25-18-10-14-22(15-11-18)26(23,24)19-8-6-17(20)7-9-19/h3,6-9,18H,1,4-5,10-16H2,2H3.
What are the key properties of 4-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]oxy-N-methyl-N-prop-2-enylbutan-1-amine?
4-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]oxy-N-methyl-N-prop-2-enylbutan-1-amine has a molecular weight of 400.97 g/mol, XLogP of 3.41, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]oxy-N-methyl-N-prop-2-enylbutan-1-amine is sourced from PubChem (CID 10294448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).