N-[2-[(3R)-3-cyanopiperidin-1-yl]-2-oxoethyl]-4-fluoro-2-methylbenzenesulfonamide

C15H18FN3O3S — CID 124848961

IUPACN-[2-[(3R)-3-cyanopiperidin-1-yl]-2-oxoethyl]-4-fluoro-2-methylbenzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)NCC(=O)N1CCC[C@@H](C#N)C1
InChIInChI=1S/C15H18FN3O3S/c1-11-7-13(16)4-5-14(11)23(21,22)18-9-15(20)19-6-2-3-12(8-17)10-19/h4-5,7,12,18H,2-3,6,9-10H2,1H3/t12-/m0/s1
InChIKeyNTZJDDMMXJUDDU-LBPRGKRZSA-N
MW339.39 g/mol
LogP1.17
Rot. Bonds4

About N-[2-[(3R)-3-cyanopiperidin-1-yl]-2-oxoethyl]-4-fluoro-2-methylbenzenesulfonamide

N-[2-[(3R)-3-cyanopiperidin-1-yl]-2-oxoethyl]-4-fluoro-2-methylbenzenesulfonamide (PubChem CID 124848961) has the molecular formula C15H18FN3O3S and a molecular weight of 339.39 g/mol. Its IUPAC name is N-[2-[(3R)-3-cyanopiperidin-1-yl]-2-oxoethyl]-4-fluoro-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(3R)-3-cyanopiperidin-1-yl]-2-oxoethyl]-4-fluoro-2-methylbenzenesulfonamide
PubChem CID124848961
Molecular FormulaC15H18FN3O3S
Molecular Weight339.39 g/mol
Exact Mass339.11
IUPAC NameN-[2-[(3R)-3-cyanopiperidin-1-yl]-2-oxoethyl]-4-fluoro-2-methylbenzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)NCC(=O)N1CCC[C@@H](C#N)C1
InChIInChI=1S/C15H18FN3O3S/c1-11-7-13(16)4-5-14(11)23(21,22)18-9-15(20)19-6-2-3-12(8-17)10-19/h4-5,7,12,18H,2-3,6,9-10H2,1H3/t12-/m0/s1
InChIKeyNTZJDDMMXJUDDU-LBPRGKRZSA-N
XLogP1.17
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R)-3-cyanopiperidin-1-yl]-2-oxoethyl]-4-fluoro-2-methylbenzenesulfonamide?
The IUPAC name of N-[2-[(3R)-3-cyanopiperidin-1-yl]-2-oxoethyl]-4-fluoro-2-methylbenzenesulfonamide (CID 124848961) is N-[2-[(3R)-3-cyanopiperidin-1-yl]-2-oxoethyl]-4-fluoro-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[(3R)-3-cyanopiperidin-1-yl]-2-oxoethyl]-4-fluoro-2-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[(3R)-3-cyanopiperidin-1-yl]-2-oxoethyl]-4-fluoro-2-methylbenzenesulfonamide is Cc1cc(F)ccc1S(=O)(=O)NCC(=O)N1CCC[C@@H](C#N)C1.
What is the InChIKey of N-[2-[(3R)-3-cyanopiperidin-1-yl]-2-oxoethyl]-4-fluoro-2-methylbenzenesulfonamide?
The InChIKey is NTZJDDMMXJUDDU-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H18FN3O3S/c1-11-7-13(16)4-5-14(11)23(21,22)18-9-15(20)19-6-2-3-12(8-17)10-19/h4-5,7,12,18H,2-3,6,9-10H2,1H3/t12-/m0/s1.
What are the key properties of N-[2-[(3R)-3-cyanopiperidin-1-yl]-2-oxoethyl]-4-fluoro-2-methylbenzenesulfonamide?
N-[2-[(3R)-3-cyanopiperidin-1-yl]-2-oxoethyl]-4-fluoro-2-methylbenzenesulfonamide has a molecular weight of 339.39 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3R)-3-cyanopiperidin-1-yl]-2-oxoethyl]-4-fluoro-2-methylbenzenesulfonamide is sourced from PubChem (CID 124848961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).