N-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-2-propan-2-ylsulfonylacetamide

C15H20ClFN2O3S — CID 131961110

IUPACN-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-2-propan-2-ylsulfonylacetamide
SMILESCC(C)S(=O)(=O)CC(=O)NC1CCN(c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C15H20ClFN2O3S/c1-10(2)23(21,22)9-15(20)18-11-5-6-19(8-11)12-3-4-14(17)13(16)7-12/h3-4,7,10-11H,5-6,8-9H2,1-2H3,(H,18,20)
InChIKeyCKSLQPGNQGFJML-UHFFFAOYSA-N
MW362.85 g/mol
LogP2.00
Rot. Bonds5

About N-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-2-propan-2-ylsulfonylacetamide

N-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-2-propan-2-ylsulfonylacetamide (PubChem CID 131961110) has the molecular formula C15H20ClFN2O3S and a molecular weight of 362.85 g/mol. Its IUPAC name is N-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-2-propan-2-ylsulfonylacetamide.

Molecular Properties

Compound NameN-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-2-propan-2-ylsulfonylacetamide
PubChem CID131961110
Molecular FormulaC15H20ClFN2O3S
Molecular Weight362.85 g/mol
Exact Mass362.09
IUPAC NameN-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-2-propan-2-ylsulfonylacetamide
SMILESCC(C)S(=O)(=O)CC(=O)NC1CCN(c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C15H20ClFN2O3S/c1-10(2)23(21,22)9-15(20)18-11-5-6-19(8-11)12-3-4-14(17)13(16)7-12/h3-4,7,10-11H,5-6,8-9H2,1-2H3,(H,18,20)
InChIKeyCKSLQPGNQGFJML-UHFFFAOYSA-N
XLogP2.00
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.85
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-2-propan-2-ylsulfonylacetamide?
The IUPAC name of N-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-2-propan-2-ylsulfonylacetamide (CID 131961110) is N-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-2-propan-2-ylsulfonylacetamide.
What is the SMILES notation for N-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-2-propan-2-ylsulfonylacetamide?
The canonical SMILES for N-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-2-propan-2-ylsulfonylacetamide is CC(C)S(=O)(=O)CC(=O)NC1CCN(c2ccc(F)c(Cl)c2)C1.
What is the InChIKey of N-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-2-propan-2-ylsulfonylacetamide?
The InChIKey is CKSLQPGNQGFJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClFN2O3S/c1-10(2)23(21,22)9-15(20)18-11-5-6-19(8-11)12-3-4-14(17)13(16)7-12/h3-4,7,10-11H,5-6,8-9H2,1-2H3,(H,18,20).
What are the key properties of N-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-2-propan-2-ylsulfonylacetamide?
N-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-2-propan-2-ylsulfonylacetamide has a molecular weight of 362.85 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-2-propan-2-ylsulfonylacetamide is sourced from PubChem (CID 131961110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).