(1,1,1-trichloro-3-pyrimidin-4-ylsulfonylpropan-2-yl) N-[4-(diethylamino)-2-methylphenyl]carbamate

C19H23Cl3N4O4S — CID 22964730

About (1,1,1-trichloro-3-pyrimidin-4-ylsulfonylpropan-2-yl) N-[4-(diethylamino)-2-methylphenyl]carbamate

(1,1,1-trichloro-3-pyrimidin-4-ylsulfonylpropan-2-yl) N-[4-(diethylamino)-2-methylphenyl]carbamate (PubChem CID 22964730) has the molecular formula C19H23Cl3N4O4S and a molecular weight of 509.84 g/mol. Its IUPAC name is (1,1,1-trichloro-3-pyrimidin-4-ylsulfonylpropan-2-yl) N-[4-(diethylamino)-2-methylphenyl]carbamate.

Molecular Properties

• Compound Name: (1,1,1-trichloro-3-pyrimidin-4-ylsulfonylpropan-2-yl) N-[4-(diethylamino)-2-methylphenyl]carbamate
• PubChem CID: 22964730
• Molecular Formula: C19H23Cl3N4O4S
• Molecular Weight: 509.84 g/mol
• Exact Mass: 508.05
• IUPAC Name: (1,1,1-trichloro-3-pyrimidin-4-ylsulfonylpropan-2-yl) N-[4-(diethylamino)-2-methylphenyl]carbamate
• SMILES: CCN(CC)c1ccc(NC(=O)OC(CS(=O)(=O)c2ccncn2)C(Cl)(Cl)Cl)c(C)c1
• InChI: InChI=1S/C19H23Cl3N4O4S/c1-4-26(5-2)14-6-7-15(13(3)10-14)25-18(27)30-16(19(20,21)22)11-31(28,29)17-8-9-23-12-24-17/h6-10,12,16H,4-5,11H2,1-3H3,(H,25,27)
• InChIKey: HULPKZOGBRBXMC-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 101.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.84
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trichloro-3-pyrimidin-4-ylsulfonylpropan-2-yl) N-[4-(diethylamino)-2-methylphenyl]carbamate?

The IUPAC name of (1,1,1-trichloro-3-pyrimidin-4-ylsulfonylpropan-2-yl) N-[4-(diethylamino)-2-methylphenyl]carbamate (CID 22964730) is (1,1,1-trichloro-3-pyrimidin-4-ylsulfonylpropan-2-yl) N-[4-(diethylamino)-2-methylphenyl]carbamate.

What is the SMILES notation for (1,1,1-trichloro-3-pyrimidin-4-ylsulfonylpropan-2-yl) N-[4-(diethylamino)-2-methylphenyl]carbamate?

The canonical SMILES for (1,1,1-trichloro-3-pyrimidin-4-ylsulfonylpropan-2-yl) N-[4-(diethylamino)-2-methylphenyl]carbamate is CCN(CC)c1ccc(NC(=O)OC(CS(=O)(=O)c2ccncn2)C(Cl)(Cl)Cl)c(C)c1.

What is the InChIKey of (1,1,1-trichloro-3-pyrimidin-4-ylsulfonylpropan-2-yl) N-[4-(diethylamino)-2-methylphenyl]carbamate?

The InChIKey is HULPKZOGBRBXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23Cl3N4O4S/c1-4-26(5-2)14-6-7-15(13(3)10-14)25-18(27)30-16(19(20,21)22)11-31(28,29)17-8-9-23-12-24-17/h6-10,12,16H,4-5,11H2,1-3H3,(H,25,27).

What are the key properties of (1,1,1-trichloro-3-pyrimidin-4-ylsulfonylpropan-2-yl) N-[4-(diethylamino)-2-methylphenyl]carbamate?

(1,1,1-trichloro-3-pyrimidin-4-ylsulfonylpropan-2-yl) N-[4-(diethylamino)-2-methylphenyl]carbamate has a molecular weight of 509.84 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1,1-trichloro-3-pyrimidin-4-ylsulfonylpropan-2-yl) N-[4-(diethylamino)-2-methylphenyl]carbamate is sourced from PubChem (CID 22964730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).