benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-thiophen-2-ylbutyl]piperidin-4-yl]-N-prop-2-ynylcarbamate

C31H37N3O4S2 — CID 18407123

About benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-thiophen-2-ylbutyl]piperidin-4-yl]-N-prop-2-ynylcarbamate

benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-thiophen-2-ylbutyl]piperidin-4-yl]-N-prop-2-ynylcarbamate (PubChem CID 18407123) has the molecular formula C31H37N3O4S2 and a molecular weight of 579.79 g/mol. Its IUPAC name is benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-thiophen-2-ylbutyl]piperidin-4-yl]-N-prop-2-ynylcarbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-thiophen-2-ylbutyl]piperidin-4-yl]-N-prop-2-ynylcarbamate
• PubChem CID: 18407123
• Molecular Formula: C31H37N3O4S2
• Molecular Weight: 579.79 g/mol
• Exact Mass: 579.22
• IUPAC Name: benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-thiophen-2-ylbutyl]piperidin-4-yl]-N-prop-2-ynylcarbamate
• SMILES: C#CCN(C(=O)OCc1ccccc1)C1CCN(CCC(CN(C)S(=O)(=O)c2ccccc2)c2cccs2)CC1
• InChI: InChI=1S/C31H37N3O4S2/c1-3-19-34(31(35)38-25-26-11-6-4-7-12-26)28-17-21-33(22-18-28)20-16-27(30-15-10-23-39-30)24-32(2)40(36,37)29-13-8-5-9-14-29/h1,4-15,23,27-28H,16-22,24-25H2,2H3
• InChIKey: GXWVEWOYRIEGOK-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 70.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.79
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-thiophen-2-ylbutyl]piperidin-4-yl]-N-prop-2-ynylcarbamate?

The IUPAC name of benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-thiophen-2-ylbutyl]piperidin-4-yl]-N-prop-2-ynylcarbamate (CID 18407123) is benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-thiophen-2-ylbutyl]piperidin-4-yl]-N-prop-2-ynylcarbamate.

What is the SMILES notation for benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-thiophen-2-ylbutyl]piperidin-4-yl]-N-prop-2-ynylcarbamate?

The canonical SMILES for benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-thiophen-2-ylbutyl]piperidin-4-yl]-N-prop-2-ynylcarbamate is C#CCN(C(=O)OCc1ccccc1)C1CCN(CCC(CN(C)S(=O)(=O)c2ccccc2)c2cccs2)CC1.

What is the InChIKey of benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-thiophen-2-ylbutyl]piperidin-4-yl]-N-prop-2-ynylcarbamate?

The InChIKey is GXWVEWOYRIEGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O4S2/c1-3-19-34(31(35)38-25-26-11-6-4-7-12-26)28-17-21-33(22-18-28)20-16-27(30-15-10-23-39-30)24-32(2)40(36,37)29-13-8-5-9-14-29/h1,4-15,23,27-28H,16-22,24-25H2,2H3.

What are the key properties of benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-thiophen-2-ylbutyl]piperidin-4-yl]-N-prop-2-ynylcarbamate?

benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-thiophen-2-ylbutyl]piperidin-4-yl]-N-prop-2-ynylcarbamate has a molecular weight of 579.79 g/mol, XLogP of 5.28, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-thiophen-2-ylbutyl]piperidin-4-yl]-N-prop-2-ynylcarbamate is sourced from PubChem (CID 18407123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).