N-[1-[3-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]propyl]piperidin-4-yl]-N-ethyl-2-phenylacetamide

C31H38ClN3O3S — CID 143795635

About N-[1-[3-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]propyl]piperidin-4-yl]-N-ethyl-2-phenylacetamide

N-[1-[3-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]propyl]piperidin-4-yl]-N-ethyl-2-phenylacetamide (PubChem CID 143795635) has the molecular formula C31H38ClN3O3S and a molecular weight of 568.18 g/mol. Its IUPAC name is N-[1-[3-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]propyl]piperidin-4-yl]-N-ethyl-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[1-[3-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]propyl]piperidin-4-yl]-N-ethyl-2-phenylacetamide
• PubChem CID: 143795635
• Molecular Formula: C31H38ClN3O3S
• Molecular Weight: 568.18 g/mol
• Exact Mass: 567.23
• IUPAC Name: N-[1-[3-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]propyl]piperidin-4-yl]-N-ethyl-2-phenylacetamide
• SMILES: CCN(C(=O)Cc1ccccc1)C1CCN(CCCN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2ccccc2)CC1
• InChI: InChI=1S/C31H38ClN3O3S/c1-3-34(31(36)23-26-11-6-4-7-12-26)27-17-21-33(22-18-27)19-10-20-35(28-16-15-25(2)30(32)24-28)39(37,38)29-13-8-5-9-14-29/h4-9,11-16,24,27H,3,10,17-23H2,1-2H3
• InChIKey: PXBSBWBNLFFSGF-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 60.93 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.18
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]propyl]piperidin-4-yl]-N-ethyl-2-phenylacetamide?

The IUPAC name of N-[1-[3-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]propyl]piperidin-4-yl]-N-ethyl-2-phenylacetamide (CID 143795635) is N-[1-[3-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]propyl]piperidin-4-yl]-N-ethyl-2-phenylacetamide.

What is the SMILES notation for N-[1-[3-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]propyl]piperidin-4-yl]-N-ethyl-2-phenylacetamide?

The canonical SMILES for N-[1-[3-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]propyl]piperidin-4-yl]-N-ethyl-2-phenylacetamide is CCN(C(=O)Cc1ccccc1)C1CCN(CCCN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2ccccc2)CC1.

What is the InChIKey of N-[1-[3-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]propyl]piperidin-4-yl]-N-ethyl-2-phenylacetamide?

The InChIKey is PXBSBWBNLFFSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClN3O3S/c1-3-34(31(36)23-26-11-6-4-7-12-26)27-17-21-33(22-18-27)19-10-20-35(28-16-15-25(2)30(32)24-28)39(37,38)29-13-8-5-9-14-29/h4-9,11-16,24,27H,3,10,17-23H2,1-2H3.

What are the key properties of N-[1-[3-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]propyl]piperidin-4-yl]-N-ethyl-2-phenylacetamide?

N-[1-[3-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]propyl]piperidin-4-yl]-N-ethyl-2-phenylacetamide has a molecular weight of 568.18 g/mol, XLogP of 5.79, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]propyl]piperidin-4-yl]-N-ethyl-2-phenylacetamide is sourced from PubChem (CID 143795635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).