1-(2-chloroacetyl)-N-methyl-N-[1-[2-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]phenyl]propan-2-yl]piperidine-4-carboxamide

C29H36ClN5O4S — CID 154705211

About 1-(2-chloroacetyl)-N-methyl-N-[1-[2-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]phenyl]propan-2-yl]piperidine-4-carboxamide

1-(2-chloroacetyl)-N-methyl-N-[1-[2-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]phenyl]propan-2-yl]piperidine-4-carboxamide (PubChem CID 154705211) has the molecular formula C29H36ClN5O4S and a molecular weight of 586.16 g/mol. Its IUPAC name is 1-(2-chloroacetyl)-N-methyl-N-[1-[2-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]phenyl]propan-2-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-(2-chloroacetyl)-N-methyl-N-[1-[2-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]phenyl]propan-2-yl]piperidine-4-carboxamide
• PubChem CID: 154705211
• Molecular Formula: C29H36ClN5O4S
• Molecular Weight: 586.16 g/mol
• Exact Mass: 585.22
• IUPAC Name: 1-(2-chloroacetyl)-N-methyl-N-[1-[2-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]phenyl]propan-2-yl]piperidine-4-carboxamide
• SMILES: CNCc1cc(-c2ccccc2CC(C)N(C)C(=O)C2CCN(C(=O)CCl)CC2)n(S(=O)(=O)c2cccnc2)c1
• InChI: InChI=1S/C29H36ClN5O4S/c1-21(33(3)29(37)23-10-13-34(14-11-23)28(36)17-30)15-24-7-4-5-9-26(24)27-16-22(18-31-2)20-35(27)40(38,39)25-8-6-12-32-19-25/h4-9,12,16,19-21,23,31H,10-11,13-15,17-18H2,1-3H3
• InChIKey: UTPPXTSJRWXHDG-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 104.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.16
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroacetyl)-N-methyl-N-[1-[2-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]phenyl]propan-2-yl]piperidine-4-carboxamide?

The IUPAC name of 1-(2-chloroacetyl)-N-methyl-N-[1-[2-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]phenyl]propan-2-yl]piperidine-4-carboxamide (CID 154705211) is 1-(2-chloroacetyl)-N-methyl-N-[1-[2-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]phenyl]propan-2-yl]piperidine-4-carboxamide.

What is the SMILES notation for 1-(2-chloroacetyl)-N-methyl-N-[1-[2-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]phenyl]propan-2-yl]piperidine-4-carboxamide?

The canonical SMILES for 1-(2-chloroacetyl)-N-methyl-N-[1-[2-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]phenyl]propan-2-yl]piperidine-4-carboxamide is CNCc1cc(-c2ccccc2CC(C)N(C)C(=O)C2CCN(C(=O)CCl)CC2)n(S(=O)(=O)c2cccnc2)c1.

What is the InChIKey of 1-(2-chloroacetyl)-N-methyl-N-[1-[2-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]phenyl]propan-2-yl]piperidine-4-carboxamide?

The InChIKey is UTPPXTSJRWXHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN5O4S/c1-21(33(3)29(37)23-10-13-34(14-11-23)28(36)17-30)15-24-7-4-5-9-26(24)27-16-22(18-31-2)20-35(27)40(38,39)25-8-6-12-32-19-25/h4-9,12,16,19-21,23,31H,10-11,13-15,17-18H2,1-3H3.

What are the key properties of 1-(2-chloroacetyl)-N-methyl-N-[1-[2-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]phenyl]propan-2-yl]piperidine-4-carboxamide?

1-(2-chloroacetyl)-N-methyl-N-[1-[2-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]phenyl]propan-2-yl]piperidine-4-carboxamide has a molecular weight of 586.16 g/mol, XLogP of 3.37, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-chloroacetyl)-N-methyl-N-[1-[2-[4-(methylaminomethyl)-1-pyridin-3-ylsulfonylpyrrol-2-yl]phenyl]propan-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 154705211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).