(3R)-4-(5-fluoro-2-pyridinyl)-N-[6-(hydroxymethyl)-2-pyridinyl]-3-methylpiperazine-1-sulfonamide

C16H20FN5O3S — CID 71210060

IUPAC(3R)-4-(5-fluoro-2-pyridinyl)-N-[6-(hydroxymethyl)-2-pyridinyl]-3-methylpiperazine-1-sulfonamide
SMILESC[C@@H]1CN(S(=O)(=O)Nc2cccc(CO)n2)CCN1c1ccc(F)cn1
InChIInChI=1S/C16H20FN5O3S/c1-12-10-21(7-8-22(12)16-6-5-13(17)9-18-16)26(24,25)20-15-4-2-3-14(11-23)19-15/h2-6,9,12,23H,7-8,10-11H2,1H3,(H,19,20)/t12-/m1/s1
InChIKeyBFGRTKCSCLJQBL-GFCCVEGCSA-N
MW381.43 g/mol
LogP0.98
Rot. Bonds5

About (3R)-4-(5-fluoro-2-pyridinyl)-N-[6-(hydroxymethyl)-2-pyridinyl]-3-methylpiperazine-1-sulfonamide

(3R)-4-(5-fluoro-2-pyridinyl)-N-[6-(hydroxymethyl)-2-pyridinyl]-3-methylpiperazine-1-sulfonamide (PubChem CID 71210060) has the molecular formula C16H20FN5O3S and a molecular weight of 381.43 g/mol. Its IUPAC name is (3R)-4-(5-fluoro-2-pyridinyl)-N-[6-(hydroxymethyl)-2-pyridinyl]-3-methylpiperazine-1-sulfonamide.

Molecular Properties

Compound Name(3R)-4-(5-fluoro-2-pyridinyl)-N-[6-(hydroxymethyl)-2-pyridinyl]-3-methylpiperazine-1-sulfonamide
PubChem CID71210060
Molecular FormulaC16H20FN5O3S
Molecular Weight381.43 g/mol
Exact Mass381.13
IUPAC Name(3R)-4-(5-fluoro-2-pyridinyl)-N-[6-(hydroxymethyl)-2-pyridinyl]-3-methylpiperazine-1-sulfonamide
SMILESC[C@@H]1CN(S(=O)(=O)Nc2cccc(CO)n2)CCN1c1ccc(F)cn1
InChIInChI=1S/C16H20FN5O3S/c1-12-10-21(7-8-22(12)16-6-5-13(17)9-18-16)26(24,25)20-15-4-2-3-14(11-23)19-15/h2-6,9,12,23H,7-8,10-11H2,1H3,(H,19,20)/t12-/m1/s1
InChIKeyBFGRTKCSCLJQBL-GFCCVEGCSA-N
XLogP0.98
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-(5-fluoro-2-pyridinyl)-N-[6-(hydroxymethyl)-2-pyridinyl]-3-methylpiperazine-1-sulfonamide?
The IUPAC name of (3R)-4-(5-fluoro-2-pyridinyl)-N-[6-(hydroxymethyl)-2-pyridinyl]-3-methylpiperazine-1-sulfonamide (CID 71210060) is (3R)-4-(5-fluoro-2-pyridinyl)-N-[6-(hydroxymethyl)-2-pyridinyl]-3-methylpiperazine-1-sulfonamide.
What is the SMILES notation for (3R)-4-(5-fluoro-2-pyridinyl)-N-[6-(hydroxymethyl)-2-pyridinyl]-3-methylpiperazine-1-sulfonamide?
The canonical SMILES for (3R)-4-(5-fluoro-2-pyridinyl)-N-[6-(hydroxymethyl)-2-pyridinyl]-3-methylpiperazine-1-sulfonamide is C[C@@H]1CN(S(=O)(=O)Nc2cccc(CO)n2)CCN1c1ccc(F)cn1.
What is the InChIKey of (3R)-4-(5-fluoro-2-pyridinyl)-N-[6-(hydroxymethyl)-2-pyridinyl]-3-methylpiperazine-1-sulfonamide?
The InChIKey is BFGRTKCSCLJQBL-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H20FN5O3S/c1-12-10-21(7-8-22(12)16-6-5-13(17)9-18-16)26(24,25)20-15-4-2-3-14(11-23)19-15/h2-6,9,12,23H,7-8,10-11H2,1H3,(H,19,20)/t12-/m1/s1.
What are the key properties of (3R)-4-(5-fluoro-2-pyridinyl)-N-[6-(hydroxymethyl)-2-pyridinyl]-3-methylpiperazine-1-sulfonamide?
(3R)-4-(5-fluoro-2-pyridinyl)-N-[6-(hydroxymethyl)-2-pyridinyl]-3-methylpiperazine-1-sulfonamide has a molecular weight of 381.43 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(5-fluoro-2-pyridinyl)-N-[6-(hydroxymethyl)-2-pyridinyl]-3-methylpiperazine-1-sulfonamide is sourced from PubChem (CID 71210060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).