Phenyl N-[4-chloro-3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]carbamate

C₁₉H₁₈ClNO₄S — CID 172555120

About Phenyl N-[4-chloro-3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]carbamate

Phenyl N-[4-chloro-3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]carbamate (PubChem CID 172555120) has the molecular formula C₁₉H₁₈ClNO₄S and a molecular weight of 391.88 g/mol. Its IUPAC name is phenyl N-[4-chloro-3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]carbamate.

Molecular Properties

• Compound Name: Phenyl N-[4-chloro-3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]carbamate
• PubChem CID: 172555120
• Molecular Formula: C₁₉H₁₈ClNO₄S
• Molecular Weight: 391.88 g/mol
• Exact Mass: 391.06
• IUPAC Name: phenyl N-[4-chloro-3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]carbamate
• SMILES: CC(C)(C#Cc1cc(NC(=O)Oc2ccccc2)ccc1Cl)S(C)(=O)=O
• InChI: InChI=1S/C19H18ClNO4S/c1-19(2,26(3,23)24)12-11-14-13-15(9-10-17(14)20)21-18(22)25-16-7-5-4-6-8-16/h4-10,13H,1-3H3,(H,21,22)
• InChIKey: IBTXQUHUILGFPL-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 72.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.88
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Phenyl N-[4-chloro-3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]carbamate?

The IUPAC name of Phenyl N-[4-chloro-3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]carbamate (CID 172555120) is phenyl N-[4-chloro-3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]carbamate.

What is the SMILES notation for Phenyl N-[4-chloro-3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]carbamate?

The canonical SMILES for Phenyl N-[4-chloro-3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]carbamate is CC(C)(C#Cc1cc(NC(=O)Oc2ccccc2)ccc1Cl)S(C)(=O)=O.

What is the InChIKey of Phenyl N-[4-chloro-3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]carbamate?

The InChIKey is IBTXQUHUILGFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO4S/c1-19(2,26(3,23)24)12-11-14-13-15(9-10-17(14)20)21-18(22)25-16-7-5-4-6-8-16/h4-10,13H,1-3H3,(H,21,22).

What are the key properties of Phenyl N-[4-chloro-3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]carbamate?

Phenyl N-[4-chloro-3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]carbamate has a molecular weight of 391.88 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Phenyl N-[4-chloro-3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]carbamate is sourced from PubChem (CID 172555120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 172555120 — identifiers, structure, computed properties (public domain)

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