1-(4-methylphenyl)sulfonyl-N-[(2S)-1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl]piperidine-4-carboxamide

C21H31N3O5S — CID 5389529

IUPAC1-(4-methylphenyl)sulfonyl-N-[(2S)-1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl]piperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)C(=O)NCC3CCCO3)CC2)cc1
InChIInChI=1S/C21H31N3O5S/c1-15-5-7-19(8-6-15)30(27,28)24-11-9-17(10-12-24)21(26)23-16(2)20(25)22-14-18-4-3-13-29-18/h5-8,16-18H,3-4,9-14H2,1-2H3,(H,22,25)(H,23,26)/t16-,18?/m0/s1
InChIKeyQXPDDJLKCHUTBD-ATNAJCNCSA-N
MW437.56 g/mol
LogP1.20
Rot. Bonds7

About 1-(4-methylphenyl)sulfonyl-N-[(2S)-1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl]piperidine-4-carboxamide

1-(4-methylphenyl)sulfonyl-N-[(2S)-1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl]piperidine-4-carboxamide (PubChem CID 5389529) has the molecular formula C21H31N3O5S and a molecular weight of 437.56 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-N-[(2S)-1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-N-[(2S)-1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl]piperidine-4-carboxamide
PubChem CID5389529
Molecular FormulaC21H31N3O5S
Molecular Weight437.56 g/mol
Exact Mass437.20
IUPAC Name1-(4-methylphenyl)sulfonyl-N-[(2S)-1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl]piperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)C(=O)NCC3CCCO3)CC2)cc1
InChIInChI=1S/C21H31N3O5S/c1-15-5-7-19(8-6-15)30(27,28)24-11-9-17(10-12-24)21(26)23-16(2)20(25)22-14-18-4-3-13-29-18/h5-8,16-18H,3-4,9-14H2,1-2H3,(H,22,25)(H,23,26)/t16-,18?/m0/s1
InChIKeyQXPDDJLKCHUTBD-ATNAJCNCSA-N
XLogP1.20
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-N-[(2S)-1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl]piperidine-4-carboxamide?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-N-[(2S)-1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl]piperidine-4-carboxamide (CID 5389529) is 1-(4-methylphenyl)sulfonyl-N-[(2S)-1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-N-[(2S)-1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-N-[(2S)-1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl]piperidine-4-carboxamide is Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)C(=O)NCC3CCCO3)CC2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-N-[(2S)-1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl]piperidine-4-carboxamide?
The InChIKey is QXPDDJLKCHUTBD-ATNAJCNCSA-N. The full InChI is InChI=1S/C21H31N3O5S/c1-15-5-7-19(8-6-15)30(27,28)24-11-9-17(10-12-24)21(26)23-16(2)20(25)22-14-18-4-3-13-29-18/h5-8,16-18H,3-4,9-14H2,1-2H3,(H,22,25)(H,23,26)/t16-,18?/m0/s1.
What are the key properties of 1-(4-methylphenyl)sulfonyl-N-[(2S)-1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl]piperidine-4-carboxamide?
1-(4-methylphenyl)sulfonyl-N-[(2S)-1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl]piperidine-4-carboxamide has a molecular weight of 437.56 g/mol, XLogP of 1.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-N-[(2S)-1-oxo-1-(oxolan-2-ylmethylamino)propan-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 5389529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).