2-[(4-chlorophenyl)methylsulfonyl]-N-(3-propan-2-yloxypropyl)acetamide

C15H22ClNO4S — CID 17225260

IUPAC2-[(4-chlorophenyl)methylsulfonyl]-N-(3-propan-2-yloxypropyl)acetamide
SMILESCC(C)OCCCNC(=O)CS(=O)(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C15H22ClNO4S/c1-12(2)21-9-3-8-17-15(18)11-22(19,20)10-13-4-6-14(16)7-5-13/h4-7,12H,3,8-11H2,1-2H3,(H,17,18)
InChIKeyYFAIDZMRVKTFST-UHFFFAOYSA-N
MW347.86 g/mol
LogP2.19
Rot. Bonds9

About 2-[(4-chlorophenyl)methylsulfonyl]-N-(3-propan-2-yloxypropyl)acetamide

2-[(4-chlorophenyl)methylsulfonyl]-N-(3-propan-2-yloxypropyl)acetamide (PubChem CID 17225260) has the molecular formula C15H22ClNO4S and a molecular weight of 347.86 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfonyl]-N-(3-propan-2-yloxypropyl)acetamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfonyl]-N-(3-propan-2-yloxypropyl)acetamide
PubChem CID17225260
Molecular FormulaC15H22ClNO4S
Molecular Weight347.86 g/mol
Exact Mass347.10
IUPAC Name2-[(4-chlorophenyl)methylsulfonyl]-N-(3-propan-2-yloxypropyl)acetamide
SMILESCC(C)OCCCNC(=O)CS(=O)(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C15H22ClNO4S/c1-12(2)21-9-3-8-17-15(18)11-22(19,20)10-13-4-6-14(16)7-5-13/h4-7,12H,3,8-11H2,1-2H3,(H,17,18)
InChIKeyYFAIDZMRVKTFST-UHFFFAOYSA-N
XLogP2.19
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.86
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfonyl]-N-(3-propan-2-yloxypropyl)acetamide?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfonyl]-N-(3-propan-2-yloxypropyl)acetamide (CID 17225260) is 2-[(4-chlorophenyl)methylsulfonyl]-N-(3-propan-2-yloxypropyl)acetamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfonyl]-N-(3-propan-2-yloxypropyl)acetamide?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfonyl]-N-(3-propan-2-yloxypropyl)acetamide is CC(C)OCCCNC(=O)CS(=O)(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfonyl]-N-(3-propan-2-yloxypropyl)acetamide?
The InChIKey is YFAIDZMRVKTFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO4S/c1-12(2)21-9-3-8-17-15(18)11-22(19,20)10-13-4-6-14(16)7-5-13/h4-7,12H,3,8-11H2,1-2H3,(H,17,18).
What are the key properties of 2-[(4-chlorophenyl)methylsulfonyl]-N-(3-propan-2-yloxypropyl)acetamide?
2-[(4-chlorophenyl)methylsulfonyl]-N-(3-propan-2-yloxypropyl)acetamide has a molecular weight of 347.86 g/mol, XLogP of 2.19, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfonyl]-N-(3-propan-2-yloxypropyl)acetamide is sourced from PubChem (CID 17225260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).