N-[(2R,3R)-2-[4-(5-cyanothiophen-2-yl)phenyl]-6-oxopiperidin-3-yl]propane-2-sulfonamide

C19H21N3O3S2 — CID 67311914

IUPACN-[(2R,3R)-2-[4-(5-cyanothiophen-2-yl)phenyl]-6-oxopiperidin-3-yl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)N[C@@H]1CCC(=O)N[C@@H]1c1ccc(-c2ccc(C#N)s2)cc1
InChIInChI=1S/C19H21N3O3S2/c1-12(2)27(24,25)22-16-8-10-18(23)21-19(16)14-5-3-13(4-6-14)17-9-7-15(11-20)26-17/h3-7,9,12,16,19,22H,8,10H2,1-2H3,(H,21,23)/t16-,19-/m1/s1
InChIKeyXQYGPIVAKIBXND-VQIMIIECSA-N
MW403.53 g/mol
LogP2.93
Rot. Bonds5

About N-[(2R,3R)-2-[4-(5-cyanothiophen-2-yl)phenyl]-6-oxopiperidin-3-yl]propane-2-sulfonamide

N-[(2R,3R)-2-[4-(5-cyanothiophen-2-yl)phenyl]-6-oxopiperidin-3-yl]propane-2-sulfonamide (PubChem CID 67311914) has the molecular formula C19H21N3O3S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is N-[(2R,3R)-2-[4-(5-cyanothiophen-2-yl)phenyl]-6-oxopiperidin-3-yl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[(2R,3R)-2-[4-(5-cyanothiophen-2-yl)phenyl]-6-oxopiperidin-3-yl]propane-2-sulfonamide
PubChem CID67311914
Molecular FormulaC19H21N3O3S2
Molecular Weight403.53 g/mol
Exact Mass403.10
IUPAC NameN-[(2R,3R)-2-[4-(5-cyanothiophen-2-yl)phenyl]-6-oxopiperidin-3-yl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)N[C@@H]1CCC(=O)N[C@@H]1c1ccc(-c2ccc(C#N)s2)cc1
InChIInChI=1S/C19H21N3O3S2/c1-12(2)27(24,25)22-16-8-10-18(23)21-19(16)14-5-3-13(4-6-14)17-9-7-15(11-20)26-17/h3-7,9,12,16,19,22H,8,10H2,1-2H3,(H,21,23)/t16-,19-/m1/s1
InChIKeyXQYGPIVAKIBXND-VQIMIIECSA-N
XLogP2.93
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R)-2-[4-(5-cyanothiophen-2-yl)phenyl]-6-oxopiperidin-3-yl]propane-2-sulfonamide?
The IUPAC name of N-[(2R,3R)-2-[4-(5-cyanothiophen-2-yl)phenyl]-6-oxopiperidin-3-yl]propane-2-sulfonamide (CID 67311914) is N-[(2R,3R)-2-[4-(5-cyanothiophen-2-yl)phenyl]-6-oxopiperidin-3-yl]propane-2-sulfonamide.
What is the SMILES notation for N-[(2R,3R)-2-[4-(5-cyanothiophen-2-yl)phenyl]-6-oxopiperidin-3-yl]propane-2-sulfonamide?
The canonical SMILES for N-[(2R,3R)-2-[4-(5-cyanothiophen-2-yl)phenyl]-6-oxopiperidin-3-yl]propane-2-sulfonamide is CC(C)S(=O)(=O)N[C@@H]1CCC(=O)N[C@@H]1c1ccc(-c2ccc(C#N)s2)cc1.
What is the InChIKey of N-[(2R,3R)-2-[4-(5-cyanothiophen-2-yl)phenyl]-6-oxopiperidin-3-yl]propane-2-sulfonamide?
The InChIKey is XQYGPIVAKIBXND-VQIMIIECSA-N. The full InChI is InChI=1S/C19H21N3O3S2/c1-12(2)27(24,25)22-16-8-10-18(23)21-19(16)14-5-3-13(4-6-14)17-9-7-15(11-20)26-17/h3-7,9,12,16,19,22H,8,10H2,1-2H3,(H,21,23)/t16-,19-/m1/s1.
What are the key properties of N-[(2R,3R)-2-[4-(5-cyanothiophen-2-yl)phenyl]-6-oxopiperidin-3-yl]propane-2-sulfonamide?
N-[(2R,3R)-2-[4-(5-cyanothiophen-2-yl)phenyl]-6-oxopiperidin-3-yl]propane-2-sulfonamide has a molecular weight of 403.53 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R)-2-[4-(5-cyanothiophen-2-yl)phenyl]-6-oxopiperidin-3-yl]propane-2-sulfonamide is sourced from PubChem (CID 67311914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).