N-[(2-cyanophenyl)methyl]-N-[(3R)-1-(2-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]methanesulfonamide

C18H21N5O3S — CID 129328019

IUPACN-[(2-cyanophenyl)methyl]-N-[(3R)-1-(2-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]methanesulfonamide
SMILESCn1nccc1N1CCC[C@@H](N(Cc2ccccc2C#N)S(C)(=O)=O)C1=O
InChIInChI=1S/C18H21N5O3S/c1-21-17(9-10-20-21)22-11-5-8-16(18(22)24)23(27(2,25)26)13-15-7-4-3-6-14(15)12-19/h3-4,6-7,9-10,16H,5,8,11,13H2,1-2H3/t16-/m1/s1
InChIKeyXTCWKTJXMFGGCD-MRXNPFEDSA-N
MW387.47 g/mol
LogP1.25
Rot. Bonds5

About N-[(2-cyanophenyl)methyl]-N-[(3R)-1-(2-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]methanesulfonamide

N-[(2-cyanophenyl)methyl]-N-[(3R)-1-(2-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]methanesulfonamide (PubChem CID 129328019) has the molecular formula C18H21N5O3S and a molecular weight of 387.47 g/mol. Its IUPAC name is N-[(2-cyanophenyl)methyl]-N-[(3R)-1-(2-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2-cyanophenyl)methyl]-N-[(3R)-1-(2-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]methanesulfonamide
PubChem CID129328019
Molecular FormulaC18H21N5O3S
Molecular Weight387.47 g/mol
Exact Mass387.14
IUPAC NameN-[(2-cyanophenyl)methyl]-N-[(3R)-1-(2-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]methanesulfonamide
SMILESCn1nccc1N1CCC[C@@H](N(Cc2ccccc2C#N)S(C)(=O)=O)C1=O
InChIInChI=1S/C18H21N5O3S/c1-21-17(9-10-20-21)22-11-5-8-16(18(22)24)23(27(2,25)26)13-15-7-4-3-6-14(15)12-19/h3-4,6-7,9-10,16H,5,8,11,13H2,1-2H3/t16-/m1/s1
InChIKeyXTCWKTJXMFGGCD-MRXNPFEDSA-N
XLogP1.25
TPSA99.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2-cyanophenyl)methyl]-N-[(3R)-1-(2-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(2-cyanophenyl)methyl]-N-[(3R)-1-(2-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]methanesulfonamide (CID 129328019) is N-[(2-cyanophenyl)methyl]-N-[(3R)-1-(2-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(2-cyanophenyl)methyl]-N-[(3R)-1-(2-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(2-cyanophenyl)methyl]-N-[(3R)-1-(2-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]methanesulfonamide is Cn1nccc1N1CCC[C@@H](N(Cc2ccccc2C#N)S(C)(=O)=O)C1=O.
What is the InChIKey of N-[(2-cyanophenyl)methyl]-N-[(3R)-1-(2-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]methanesulfonamide?
The InChIKey is XTCWKTJXMFGGCD-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H21N5O3S/c1-21-17(9-10-20-21)22-11-5-8-16(18(22)24)23(27(2,25)26)13-15-7-4-3-6-14(15)12-19/h3-4,6-7,9-10,16H,5,8,11,13H2,1-2H3/t16-/m1/s1.
What are the key properties of N-[(2-cyanophenyl)methyl]-N-[(3R)-1-(2-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]methanesulfonamide?
N-[(2-cyanophenyl)methyl]-N-[(3R)-1-(2-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]methanesulfonamide has a molecular weight of 387.47 g/mol, XLogP of 1.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-cyanophenyl)methyl]-N-[(3R)-1-(2-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]methanesulfonamide is sourced from PubChem (CID 129328019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).