4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-(3-hydroxypropyl)-N-[(4-propan-2-ylphenyl)methyl]benzamide

C27H37N3O6S2 — CID 146210446

About 4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-(3-hydroxypropyl)-N-[(4-propan-2-ylphenyl)methyl]benzamide

4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-(3-hydroxypropyl)-N-[(4-propan-2-ylphenyl)methyl]benzamide (PubChem CID 146210446) has the molecular formula C27H37N3O6S2 and a molecular weight of 563.74 g/mol. Its IUPAC name is 4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-(3-hydroxypropyl)-N-[(4-propan-2-ylphenyl)methyl]benzamide.

Molecular Properties

• Compound Name: 4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-(3-hydroxypropyl)-N-[(4-propan-2-ylphenyl)methyl]benzamide
• PubChem CID: 146210446
• Molecular Formula: C27H37N3O6S2
• Molecular Weight: 563.74 g/mol
• Exact Mass: 563.21
• IUPAC Name: 4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-(3-hydroxypropyl)-N-[(4-propan-2-ylphenyl)methyl]benzamide
• SMILES: C=CS(=O)(=O)NCC1CCN(S(=O)(=O)c2ccc(C(=O)N(CCCO)Cc3ccc(C(C)C)cc3)cc2)C1
• InChI: InChI=1S/C27H37N3O6S2/c1-4-37(33,34)28-18-23-14-16-30(20-23)38(35,36)26-12-10-25(11-13-26)27(32)29(15-5-17-31)19-22-6-8-24(9-7-22)21(2)3/h4,6-13,21,23,28,31H,1,5,14-20H2,2-3H3
• InChIKey: QWCDXIBVUNKCNR-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 124.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.74
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-(3-hydroxypropyl)-N-[(4-propan-2-ylphenyl)methyl]benzamide?

The IUPAC name of 4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-(3-hydroxypropyl)-N-[(4-propan-2-ylphenyl)methyl]benzamide (CID 146210446) is 4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-(3-hydroxypropyl)-N-[(4-propan-2-ylphenyl)methyl]benzamide.

What is the SMILES notation for 4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-(3-hydroxypropyl)-N-[(4-propan-2-ylphenyl)methyl]benzamide?

The canonical SMILES for 4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-(3-hydroxypropyl)-N-[(4-propan-2-ylphenyl)methyl]benzamide is C=CS(=O)(=O)NCC1CCN(S(=O)(=O)c2ccc(C(=O)N(CCCO)Cc3ccc(C(C)C)cc3)cc2)C1.

What is the InChIKey of 4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-(3-hydroxypropyl)-N-[(4-propan-2-ylphenyl)methyl]benzamide?

The InChIKey is QWCDXIBVUNKCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O6S2/c1-4-37(33,34)28-18-23-14-16-30(20-23)38(35,36)26-12-10-25(11-13-26)27(32)29(15-5-17-31)19-22-6-8-24(9-7-22)21(2)3/h4,6-13,21,23,28,31H,1,5,14-20H2,2-3H3.

What are the key properties of 4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-(3-hydroxypropyl)-N-[(4-propan-2-ylphenyl)methyl]benzamide?

4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-(3-hydroxypropyl)-N-[(4-propan-2-ylphenyl)methyl]benzamide has a molecular weight of 563.74 g/mol, XLogP of 2.91, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-(3-hydroxypropyl)-N-[(4-propan-2-ylphenyl)methyl]benzamide is sourced from PubChem (CID 146210446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).