(3S)-1-(4-chlorophenyl)sulfonyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide

C21H23ClN2O5S — CID 51708846

About (3S)-1-(4-chlorophenyl)sulfonyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide

(3S)-1-(4-chlorophenyl)sulfonyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide (PubChem CID 51708846) has the molecular formula C21H23ClN2O5S and a molecular weight of 450.94 g/mol. Its IUPAC name is (3S)-1-(4-chlorophenyl)sulfonyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-(4-chlorophenyl)sulfonyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide
• PubChem CID: 51708846
• Molecular Formula: C21H23ClN2O5S
• Molecular Weight: 450.94 g/mol
• Exact Mass: 450.10
• IUPAC Name: (3S)-1-(4-chlorophenyl)sulfonyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide
• SMILES: O=C(NC[C@H]1COc2ccccc2O1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C21H23ClN2O5S/c22-16-7-9-18(10-8-16)30(26,27)24-11-3-4-15(13-24)21(25)23-12-17-14-28-19-5-1-2-6-20(19)29-17/h1-2,5-10,15,17H,3-4,11-14H2,(H,23,25)/t15-,17-/m0/s1
• InChIKey: OLSVXKKPRKEKAW-RDJZCZTQSA-N
• XLogP: 2.70
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.94
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-chlorophenyl)sulfonyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide?

The IUPAC name of (3S)-1-(4-chlorophenyl)sulfonyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide (CID 51708846) is (3S)-1-(4-chlorophenyl)sulfonyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide.

What is the SMILES notation for (3S)-1-(4-chlorophenyl)sulfonyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide?

The canonical SMILES for (3S)-1-(4-chlorophenyl)sulfonyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide is O=C(NC[C@H]1COc2ccccc2O1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1.

What is the InChIKey of (3S)-1-(4-chlorophenyl)sulfonyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide?

The InChIKey is OLSVXKKPRKEKAW-RDJZCZTQSA-N. The full InChI is InChI=1S/C21H23ClN2O5S/c22-16-7-9-18(10-8-16)30(26,27)24-11-3-4-15(13-24)21(25)23-12-17-14-28-19-5-1-2-6-20(19)29-17/h1-2,5-10,15,17H,3-4,11-14H2,(H,23,25)/t15-,17-/m0/s1.

What are the key properties of (3S)-1-(4-chlorophenyl)sulfonyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide?

(3S)-1-(4-chlorophenyl)sulfonyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide has a molecular weight of 450.94 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-(4-chlorophenyl)sulfonyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 51708846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).