1-(3-amino-5-fluoropiperidin-4-yl)-N-(2-iodoethyl)-N-piperidin-4-ylpiperidine-4-sulfonamide

C17H33FIN5O2S — CID 138645809

IUPAC1-(3-amino-5-fluoropiperidin-4-yl)-N-(2-iodoethyl)-N-piperidin-4-ylpiperidine-4-sulfonamide
SMILESNC1CNCC(F)C1N1CCC(S(=O)(=O)N(CCI)C2CCNCC2)CC1
InChIInChI=1S/C17H33FIN5O2S/c18-15-11-22-12-16(20)17(15)23-8-3-14(4-9-23)27(25,26)24(10-5-19)13-1-6-21-7-2-13/h13-17,21-22H,1-12,20H2
InChIKeyMAQOOPBXSFCQMW-UHFFFAOYSA-N
MW517.45 g/mol
LogP-0.09
Rot. Bonds6

About 1-(3-amino-5-fluoropiperidin-4-yl)-N-(2-iodoethyl)-N-piperidin-4-ylpiperidine-4-sulfonamide

1-(3-amino-5-fluoropiperidin-4-yl)-N-(2-iodoethyl)-N-piperidin-4-ylpiperidine-4-sulfonamide (PubChem CID 138645809) has the molecular formula C17H33FIN5O2S and a molecular weight of 517.45 g/mol. Its IUPAC name is 1-(3-amino-5-fluoropiperidin-4-yl)-N-(2-iodoethyl)-N-piperidin-4-ylpiperidine-4-sulfonamide.

Molecular Properties

Compound Name1-(3-amino-5-fluoropiperidin-4-yl)-N-(2-iodoethyl)-N-piperidin-4-ylpiperidine-4-sulfonamide
PubChem CID138645809
Molecular FormulaC17H33FIN5O2S
Molecular Weight517.45 g/mol
Exact Mass517.14
IUPAC Name1-(3-amino-5-fluoropiperidin-4-yl)-N-(2-iodoethyl)-N-piperidin-4-ylpiperidine-4-sulfonamide
SMILESNC1CNCC(F)C1N1CCC(S(=O)(=O)N(CCI)C2CCNCC2)CC1
InChIInChI=1S/C17H33FIN5O2S/c18-15-11-22-12-16(20)17(15)23-8-3-14(4-9-23)27(25,26)24(10-5-19)13-1-6-21-7-2-13/h13-17,21-22H,1-12,20H2
InChIKeyMAQOOPBXSFCQMW-UHFFFAOYSA-N
XLogP-0.09
TPSA90.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.45
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-5-fluoropiperidin-4-yl)-N-(2-iodoethyl)-N-piperidin-4-ylpiperidine-4-sulfonamide?
The IUPAC name of 1-(3-amino-5-fluoropiperidin-4-yl)-N-(2-iodoethyl)-N-piperidin-4-ylpiperidine-4-sulfonamide (CID 138645809) is 1-(3-amino-5-fluoropiperidin-4-yl)-N-(2-iodoethyl)-N-piperidin-4-ylpiperidine-4-sulfonamide.
What is the SMILES notation for 1-(3-amino-5-fluoropiperidin-4-yl)-N-(2-iodoethyl)-N-piperidin-4-ylpiperidine-4-sulfonamide?
The canonical SMILES for 1-(3-amino-5-fluoropiperidin-4-yl)-N-(2-iodoethyl)-N-piperidin-4-ylpiperidine-4-sulfonamide is NC1CNCC(F)C1N1CCC(S(=O)(=O)N(CCI)C2CCNCC2)CC1.
What is the InChIKey of 1-(3-amino-5-fluoropiperidin-4-yl)-N-(2-iodoethyl)-N-piperidin-4-ylpiperidine-4-sulfonamide?
The InChIKey is MAQOOPBXSFCQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33FIN5O2S/c18-15-11-22-12-16(20)17(15)23-8-3-14(4-9-23)27(25,26)24(10-5-19)13-1-6-21-7-2-13/h13-17,21-22H,1-12,20H2.
What are the key properties of 1-(3-amino-5-fluoropiperidin-4-yl)-N-(2-iodoethyl)-N-piperidin-4-ylpiperidine-4-sulfonamide?
1-(3-amino-5-fluoropiperidin-4-yl)-N-(2-iodoethyl)-N-piperidin-4-ylpiperidine-4-sulfonamide has a molecular weight of 517.45 g/mol, XLogP of -0.09, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-5-fluoropiperidin-4-yl)-N-(2-iodoethyl)-N-piperidin-4-ylpiperidine-4-sulfonamide is sourced from PubChem (CID 138645809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).