N-[(4-chloro-3-fluorophenyl)methylsulfonyl]-2-(1-methylpyrazol-4-yl)acetamide

C13H13ClFN3O3S — CID 91651388

IUPACN-[(4-chloro-3-fluorophenyl)methylsulfonyl]-2-(1-methylpyrazol-4-yl)acetamide
SMILESCn1cc(CC(=O)NS(=O)(=O)Cc2ccc(Cl)c(F)c2)cn1
InChIInChI=1S/C13H13ClFN3O3S/c1-18-7-10(6-16-18)5-13(19)17-22(20,21)8-9-2-3-11(14)12(15)4-9/h2-4,6-7H,5,8H2,1H3,(H,17,19)
InChIKeyFJBFQEOLRZCDBT-UHFFFAOYSA-N
MW345.78 g/mol
LogP1.40
Rot. Bonds5

About N-[(4-chloro-3-fluorophenyl)methylsulfonyl]-2-(1-methylpyrazol-4-yl)acetamide

N-[(4-chloro-3-fluorophenyl)methylsulfonyl]-2-(1-methylpyrazol-4-yl)acetamide (PubChem CID 91651388) has the molecular formula C13H13ClFN3O3S and a molecular weight of 345.78 g/mol. Its IUPAC name is N-[(4-chloro-3-fluorophenyl)methylsulfonyl]-2-(1-methylpyrazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[(4-chloro-3-fluorophenyl)methylsulfonyl]-2-(1-methylpyrazol-4-yl)acetamide
PubChem CID91651388
Molecular FormulaC13H13ClFN3O3S
Molecular Weight345.78 g/mol
Exact Mass345.04
IUPAC NameN-[(4-chloro-3-fluorophenyl)methylsulfonyl]-2-(1-methylpyrazol-4-yl)acetamide
SMILESCn1cc(CC(=O)NS(=O)(=O)Cc2ccc(Cl)c(F)c2)cn1
InChIInChI=1S/C13H13ClFN3O3S/c1-18-7-10(6-16-18)5-13(19)17-22(20,21)8-9-2-3-11(14)12(15)4-9/h2-4,6-7H,5,8H2,1H3,(H,17,19)
InChIKeyFJBFQEOLRZCDBT-UHFFFAOYSA-N
XLogP1.40
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.78
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 99834258
CID 99834258
CID 132416318
CID 132416318
CID 47271418
CID 47271418
CID 47271422
CID 47271422
CID 53596376
CID 53596376
CID 71969877
CID 71969877
CID 75381063
CID 75381063
CID 75381065
CID 75381065
CID 75381411
CID 75381411
CID 75381412
CID 75381412
CID 91650339
CID 91650339
CID 91651387
CID 91651387

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-fluorophenyl)methylsulfonyl]-2-(1-methylpyrazol-4-yl)acetamide?
The IUPAC name of N-[(4-chloro-3-fluorophenyl)methylsulfonyl]-2-(1-methylpyrazol-4-yl)acetamide (CID 91651388) is N-[(4-chloro-3-fluorophenyl)methylsulfonyl]-2-(1-methylpyrazol-4-yl)acetamide.
What is the SMILES notation for N-[(4-chloro-3-fluorophenyl)methylsulfonyl]-2-(1-methylpyrazol-4-yl)acetamide?
The canonical SMILES for N-[(4-chloro-3-fluorophenyl)methylsulfonyl]-2-(1-methylpyrazol-4-yl)acetamide is Cn1cc(CC(=O)NS(=O)(=O)Cc2ccc(Cl)c(F)c2)cn1.
What is the InChIKey of N-[(4-chloro-3-fluorophenyl)methylsulfonyl]-2-(1-methylpyrazol-4-yl)acetamide?
The InChIKey is FJBFQEOLRZCDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN3O3S/c1-18-7-10(6-16-18)5-13(19)17-22(20,21)8-9-2-3-11(14)12(15)4-9/h2-4,6-7H,5,8H2,1H3,(H,17,19).
What are the key properties of N-[(4-chloro-3-fluorophenyl)methylsulfonyl]-2-(1-methylpyrazol-4-yl)acetamide?
N-[(4-chloro-3-fluorophenyl)methylsulfonyl]-2-(1-methylpyrazol-4-yl)acetamide has a molecular weight of 345.78 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-fluorophenyl)methylsulfonyl]-2-(1-methylpyrazol-4-yl)acetamide is sourced from PubChem (CID 91651388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).