N-[(3S)-1-(2,5-dimethylpyrazol-3-yl)-2-oxopiperidin-3-yl]-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide

C19H24FN5O4S — CID 97218403

IUPACN-[(3S)-1-(2,5-dimethylpyrazol-3-yl)-2-oxopiperidin-3-yl]-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide
SMILESCc1cc(N2CCC[C@H](NC(=O)CN(C)S(=O)(=O)c3ccc(F)cc3)C2=O)n(C)n1
InChIInChI=1S/C19H24FN5O4S/c1-13-11-18(24(3)22-13)25-10-4-5-16(19(25)27)21-17(26)12-23(2)30(28,29)15-8-6-14(20)7-9-15/h6-9,11,16H,4-5,10,12H2,1-3H3,(H,21,26)/t16-/m0/s1
InChIKeyRHDHJPDZLBVMDK-INIZCTEOSA-N
MW437.50 g/mol
LogP0.80
Rot. Bonds6

About N-[(3S)-1-(2,5-dimethylpyrazol-3-yl)-2-oxopiperidin-3-yl]-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide

N-[(3S)-1-(2,5-dimethylpyrazol-3-yl)-2-oxopiperidin-3-yl]-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide (PubChem CID 97218403) has the molecular formula C19H24FN5O4S and a molecular weight of 437.50 g/mol. Its IUPAC name is N-[(3S)-1-(2,5-dimethylpyrazol-3-yl)-2-oxopiperidin-3-yl]-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide.

Molecular Properties

Compound NameN-[(3S)-1-(2,5-dimethylpyrazol-3-yl)-2-oxopiperidin-3-yl]-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide
PubChem CID97218403
Molecular FormulaC19H24FN5O4S
Molecular Weight437.50 g/mol
Exact Mass437.15
IUPAC NameN-[(3S)-1-(2,5-dimethylpyrazol-3-yl)-2-oxopiperidin-3-yl]-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide
SMILESCc1cc(N2CCC[C@H](NC(=O)CN(C)S(=O)(=O)c3ccc(F)cc3)C2=O)n(C)n1
InChIInChI=1S/C19H24FN5O4S/c1-13-11-18(24(3)22-13)25-10-4-5-16(19(25)27)21-17(26)12-23(2)30(28,29)15-8-6-14(20)7-9-15/h6-9,11,16H,4-5,10,12H2,1-3H3,(H,21,26)/t16-/m0/s1
InChIKeyRHDHJPDZLBVMDK-INIZCTEOSA-N
XLogP0.80
TPSA104.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(2,5-dimethylpyrazol-3-yl)-2-oxopiperidin-3-yl]-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide?
The IUPAC name of N-[(3S)-1-(2,5-dimethylpyrazol-3-yl)-2-oxopiperidin-3-yl]-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide (CID 97218403) is N-[(3S)-1-(2,5-dimethylpyrazol-3-yl)-2-oxopiperidin-3-yl]-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide.
What is the SMILES notation for N-[(3S)-1-(2,5-dimethylpyrazol-3-yl)-2-oxopiperidin-3-yl]-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide?
The canonical SMILES for N-[(3S)-1-(2,5-dimethylpyrazol-3-yl)-2-oxopiperidin-3-yl]-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide is Cc1cc(N2CCC[C@H](NC(=O)CN(C)S(=O)(=O)c3ccc(F)cc3)C2=O)n(C)n1.
What is the InChIKey of N-[(3S)-1-(2,5-dimethylpyrazol-3-yl)-2-oxopiperidin-3-yl]-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide?
The InChIKey is RHDHJPDZLBVMDK-INIZCTEOSA-N. The full InChI is InChI=1S/C19H24FN5O4S/c1-13-11-18(24(3)22-13)25-10-4-5-16(19(25)27)21-17(26)12-23(2)30(28,29)15-8-6-14(20)7-9-15/h6-9,11,16H,4-5,10,12H2,1-3H3,(H,21,26)/t16-/m0/s1.
What are the key properties of N-[(3S)-1-(2,5-dimethylpyrazol-3-yl)-2-oxopiperidin-3-yl]-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide?
N-[(3S)-1-(2,5-dimethylpyrazol-3-yl)-2-oxopiperidin-3-yl]-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide has a molecular weight of 437.50 g/mol, XLogP of 0.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(2,5-dimethylpyrazol-3-yl)-2-oxopiperidin-3-yl]-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide is sourced from PubChem (CID 97218403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).