1-(3-amino-5-fluoro-1-methylpiperidin-4-yl)-N-methyl-N-(1-methylpiperidin-4-yl)piperidine-4-sulfonamide

C18H36FN5O2S — CID 129134563

IUPAC1-(3-amino-5-fluoro-1-methylpiperidin-4-yl)-N-methyl-N-(1-methylpiperidin-4-yl)piperidine-4-sulfonamide
SMILESCN1CCC(N(C)S(=O)(=O)C2CCN(C3C(N)CN(C)CC3F)CC2)CC1
InChIInChI=1S/C18H36FN5O2S/c1-21-8-4-14(5-9-21)23(3)27(25,26)15-6-10-24(11-7-15)18-16(19)12-22(2)13-17(18)20/h14-18H,4-13,20H2,1-3H3
InChIKeyKUFUASMOMSIWSG-UHFFFAOYSA-N
MW405.58 g/mol
LogP-0.21
Rot. Bonds4

About 1-(3-amino-5-fluoro-1-methylpiperidin-4-yl)-N-methyl-N-(1-methylpiperidin-4-yl)piperidine-4-sulfonamide

1-(3-amino-5-fluoro-1-methylpiperidin-4-yl)-N-methyl-N-(1-methylpiperidin-4-yl)piperidine-4-sulfonamide (PubChem CID 129134563) has the molecular formula C18H36FN5O2S and a molecular weight of 405.58 g/mol. Its IUPAC name is 1-(3-amino-5-fluoro-1-methylpiperidin-4-yl)-N-methyl-N-(1-methylpiperidin-4-yl)piperidine-4-sulfonamide.

Molecular Properties

Compound Name1-(3-amino-5-fluoro-1-methylpiperidin-4-yl)-N-methyl-N-(1-methylpiperidin-4-yl)piperidine-4-sulfonamide
PubChem CID129134563
Molecular FormulaC18H36FN5O2S
Molecular Weight405.58 g/mol
Exact Mass405.26
IUPAC Name1-(3-amino-5-fluoro-1-methylpiperidin-4-yl)-N-methyl-N-(1-methylpiperidin-4-yl)piperidine-4-sulfonamide
SMILESCN1CCC(N(C)S(=O)(=O)C2CCN(C3C(N)CN(C)CC3F)CC2)CC1
InChIInChI=1S/C18H36FN5O2S/c1-21-8-4-14(5-9-21)23(3)27(25,26)15-6-10-24(11-7-15)18-16(19)12-22(2)13-17(18)20/h14-18H,4-13,20H2,1-3H3
InChIKeyKUFUASMOMSIWSG-UHFFFAOYSA-N
XLogP-0.21
TPSA73.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.58
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-5-fluoro-1-methylpiperidin-4-yl)-N-methyl-N-(1-methylpiperidin-4-yl)piperidine-4-sulfonamide?
The IUPAC name of 1-(3-amino-5-fluoro-1-methylpiperidin-4-yl)-N-methyl-N-(1-methylpiperidin-4-yl)piperidine-4-sulfonamide (CID 129134563) is 1-(3-amino-5-fluoro-1-methylpiperidin-4-yl)-N-methyl-N-(1-methylpiperidin-4-yl)piperidine-4-sulfonamide.
What is the SMILES notation for 1-(3-amino-5-fluoro-1-methylpiperidin-4-yl)-N-methyl-N-(1-methylpiperidin-4-yl)piperidine-4-sulfonamide?
The canonical SMILES for 1-(3-amino-5-fluoro-1-methylpiperidin-4-yl)-N-methyl-N-(1-methylpiperidin-4-yl)piperidine-4-sulfonamide is CN1CCC(N(C)S(=O)(=O)C2CCN(C3C(N)CN(C)CC3F)CC2)CC1.
What is the InChIKey of 1-(3-amino-5-fluoro-1-methylpiperidin-4-yl)-N-methyl-N-(1-methylpiperidin-4-yl)piperidine-4-sulfonamide?
The InChIKey is KUFUASMOMSIWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36FN5O2S/c1-21-8-4-14(5-9-21)23(3)27(25,26)15-6-10-24(11-7-15)18-16(19)12-22(2)13-17(18)20/h14-18H,4-13,20H2,1-3H3.
What are the key properties of 1-(3-amino-5-fluoro-1-methylpiperidin-4-yl)-N-methyl-N-(1-methylpiperidin-4-yl)piperidine-4-sulfonamide?
1-(3-amino-5-fluoro-1-methylpiperidin-4-yl)-N-methyl-N-(1-methylpiperidin-4-yl)piperidine-4-sulfonamide has a molecular weight of 405.58 g/mol, XLogP of -0.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-5-fluoro-1-methylpiperidin-4-yl)-N-methyl-N-(1-methylpiperidin-4-yl)piperidine-4-sulfonamide is sourced from PubChem (CID 129134563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).