(3R)-N-[(2-methylphenyl)methyl]-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide

C23H30N4O4S — CID 97044170

About (3R)-N-[(2-methylphenyl)methyl]-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide

(3R)-N-[(2-methylphenyl)methyl]-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide (PubChem CID 97044170) has the molecular formula C23H30N4O4S and a molecular weight of 458.58 g/mol. Its IUPAC name is (3R)-N-[(2-methylphenyl)methyl]-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[(2-methylphenyl)methyl]-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide
• PubChem CID: 97044170
• Molecular Formula: C23H30N4O4S
• Molecular Weight: 458.58 g/mol
• Exact Mass: 458.20
• IUPAC Name: (3R)-N-[(2-methylphenyl)methyl]-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide
• SMILES: Cc1ccccc1CNC(=O)[C@@H]1CCCN(S(=O)(=O)c2c[nH]c(C(=O)N3CCCC3)c2)C1
• InChI: InChI=1S/C23H30N4O4S/c1-17-7-2-3-8-18(17)14-25-22(28)19-9-6-12-27(16-19)32(30,31)20-13-21(24-15-20)23(29)26-10-4-5-11-26/h2-3,7-8,13,15,19,24H,4-6,9-12,14,16H2,1H3,(H,25,28)/t19-/m1/s1
• InChIKey: VKWGFWZJJVISSV-LJQANCHMSA-N
• XLogP: 2.28
• TPSA: 102.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.58
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2-methylphenyl)methyl]-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide?

The IUPAC name of (3R)-N-[(2-methylphenyl)methyl]-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide (CID 97044170) is (3R)-N-[(2-methylphenyl)methyl]-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide.

What is the SMILES notation for (3R)-N-[(2-methylphenyl)methyl]-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide?

The canonical SMILES for (3R)-N-[(2-methylphenyl)methyl]-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide is Cc1ccccc1CNC(=O)[C@@H]1CCCN(S(=O)(=O)c2c[nH]c(C(=O)N3CCCC3)c2)C1.

What is the InChIKey of (3R)-N-[(2-methylphenyl)methyl]-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide?

The InChIKey is VKWGFWZJJVISSV-LJQANCHMSA-N. The full InChI is InChI=1S/C23H30N4O4S/c1-17-7-2-3-8-18(17)14-25-22(28)19-9-6-12-27(16-19)32(30,31)20-13-21(24-15-20)23(29)26-10-4-5-11-26/h2-3,7-8,13,15,19,24H,4-6,9-12,14,16H2,1H3,(H,25,28)/t19-/m1/s1.

What are the key properties of (3R)-N-[(2-methylphenyl)methyl]-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide?

(3R)-N-[(2-methylphenyl)methyl]-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide has a molecular weight of 458.58 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(2-methylphenyl)methyl]-1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide is sourced from PubChem (CID 97044170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).