N-[5-[(3S)-1-[3-(3,5-dimethylphenyl)propanoyl]piperidin-3-yl]-1H-pyrazol-4-yl]methanesulfonamide

C20H28N4O3S — CID 97343187

IUPACN-[5-[(3S)-1-[3-(3,5-dimethylphenyl)propanoyl]piperidin-3-yl]-1H-pyrazol-4-yl]methanesulfonamide
SMILESCc1cc(C)cc(CCC(=O)N2CCC[C@H](c3[nH]ncc3NS(C)(=O)=O)C2)c1
InChIInChI=1S/C20H28N4O3S/c1-14-9-15(2)11-16(10-14)6-7-19(25)24-8-4-5-17(13-24)20-18(12-21-22-20)23-28(3,26)27/h9-12,17,23H,4-8,13H2,1-3H3,(H,21,22)/t17-/m0/s1
InChIKeyBVQIMJNLRNRQJQ-KRWDZBQOSA-N
MW404.54 g/mol
LogP2.74
Rot. Bonds6

About N-[5-[(3S)-1-[3-(3,5-dimethylphenyl)propanoyl]piperidin-3-yl]-1H-pyrazol-4-yl]methanesulfonamide

N-[5-[(3S)-1-[3-(3,5-dimethylphenyl)propanoyl]piperidin-3-yl]-1H-pyrazol-4-yl]methanesulfonamide (PubChem CID 97343187) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is N-[5-[(3S)-1-[3-(3,5-dimethylphenyl)propanoyl]piperidin-3-yl]-1H-pyrazol-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[(3S)-1-[3-(3,5-dimethylphenyl)propanoyl]piperidin-3-yl]-1H-pyrazol-4-yl]methanesulfonamide
PubChem CID97343187
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC NameN-[5-[(3S)-1-[3-(3,5-dimethylphenyl)propanoyl]piperidin-3-yl]-1H-pyrazol-4-yl]methanesulfonamide
SMILESCc1cc(C)cc(CCC(=O)N2CCC[C@H](c3[nH]ncc3NS(C)(=O)=O)C2)c1
InChIInChI=1S/C20H28N4O3S/c1-14-9-15(2)11-16(10-14)6-7-19(25)24-8-4-5-17(13-24)20-18(12-21-22-20)23-28(3,26)27/h9-12,17,23H,4-8,13H2,1-3H3,(H,21,22)/t17-/m0/s1
InChIKeyBVQIMJNLRNRQJQ-KRWDZBQOSA-N
XLogP2.74
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3S)-1-[3-(3,5-dimethylphenyl)propanoyl]piperidin-3-yl]-1H-pyrazol-4-yl]methanesulfonamide?
The IUPAC name of N-[5-[(3S)-1-[3-(3,5-dimethylphenyl)propanoyl]piperidin-3-yl]-1H-pyrazol-4-yl]methanesulfonamide (CID 97343187) is N-[5-[(3S)-1-[3-(3,5-dimethylphenyl)propanoyl]piperidin-3-yl]-1H-pyrazol-4-yl]methanesulfonamide.
What is the SMILES notation for N-[5-[(3S)-1-[3-(3,5-dimethylphenyl)propanoyl]piperidin-3-yl]-1H-pyrazol-4-yl]methanesulfonamide?
The canonical SMILES for N-[5-[(3S)-1-[3-(3,5-dimethylphenyl)propanoyl]piperidin-3-yl]-1H-pyrazol-4-yl]methanesulfonamide is Cc1cc(C)cc(CCC(=O)N2CCC[C@H](c3[nH]ncc3NS(C)(=O)=O)C2)c1.
What is the InChIKey of N-[5-[(3S)-1-[3-(3,5-dimethylphenyl)propanoyl]piperidin-3-yl]-1H-pyrazol-4-yl]methanesulfonamide?
The InChIKey is BVQIMJNLRNRQJQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-14-9-15(2)11-16(10-14)6-7-19(25)24-8-4-5-17(13-24)20-18(12-21-22-20)23-28(3,26)27/h9-12,17,23H,4-8,13H2,1-3H3,(H,21,22)/t17-/m0/s1.
What are the key properties of N-[5-[(3S)-1-[3-(3,5-dimethylphenyl)propanoyl]piperidin-3-yl]-1H-pyrazol-4-yl]methanesulfonamide?
N-[5-[(3S)-1-[3-(3,5-dimethylphenyl)propanoyl]piperidin-3-yl]-1H-pyrazol-4-yl]methanesulfonamide has a molecular weight of 404.54 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3S)-1-[3-(3,5-dimethylphenyl)propanoyl]piperidin-3-yl]-1H-pyrazol-4-yl]methanesulfonamide is sourced from PubChem (CID 97343187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).