N-[1-[(2,6-dichlorophenyl)methyl]pyrrolidin-3-yl]-3,4-difluoro-N-methylbenzenesulfonamide

C18H18Cl2F2N2O2S — CID 6735441

IUPACN-[1-[(2,6-dichlorophenyl)methyl]pyrrolidin-3-yl]-3,4-difluoro-N-methylbenzenesulfonamide
SMILESCN(C1CCN(Cc2c(Cl)cccc2Cl)C1)S(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C18H18Cl2F2N2O2S/c1-23(27(25,26)13-5-6-17(21)18(22)9-13)12-7-8-24(10-12)11-14-15(19)3-2-4-16(14)20/h2-6,9,12H,7-8,10-11H2,1H3
InChIKeyROIXWODGWXXVRL-UHFFFAOYSA-N
MW435.32 g/mol
LogP4.17
Rot. Bonds5

About N-[1-[(2,6-dichlorophenyl)methyl]pyrrolidin-3-yl]-3,4-difluoro-N-methylbenzenesulfonamide

N-[1-[(2,6-dichlorophenyl)methyl]pyrrolidin-3-yl]-3,4-difluoro-N-methylbenzenesulfonamide (PubChem CID 6735441) has the molecular formula C18H18Cl2F2N2O2S and a molecular weight of 435.32 g/mol. Its IUPAC name is N-[1-[(2,6-dichlorophenyl)methyl]pyrrolidin-3-yl]-3,4-difluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[(2,6-dichlorophenyl)methyl]pyrrolidin-3-yl]-3,4-difluoro-N-methylbenzenesulfonamide
PubChem CID6735441
Molecular FormulaC18H18Cl2F2N2O2S
Molecular Weight435.32 g/mol
Exact Mass434.04
IUPAC NameN-[1-[(2,6-dichlorophenyl)methyl]pyrrolidin-3-yl]-3,4-difluoro-N-methylbenzenesulfonamide
SMILESCN(C1CCN(Cc2c(Cl)cccc2Cl)C1)S(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C18H18Cl2F2N2O2S/c1-23(27(25,26)13-5-6-17(21)18(22)9-13)12-7-8-24(10-12)11-14-15(19)3-2-4-16(14)20/h2-6,9,12H,7-8,10-11H2,1H3
InChIKeyROIXWODGWXXVRL-UHFFFAOYSA-N
XLogP4.17
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.32
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,6-dichlorophenyl)methyl]pyrrolidin-3-yl]-3,4-difluoro-N-methylbenzenesulfonamide?
The IUPAC name of N-[1-[(2,6-dichlorophenyl)methyl]pyrrolidin-3-yl]-3,4-difluoro-N-methylbenzenesulfonamide (CID 6735441) is N-[1-[(2,6-dichlorophenyl)methyl]pyrrolidin-3-yl]-3,4-difluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[1-[(2,6-dichlorophenyl)methyl]pyrrolidin-3-yl]-3,4-difluoro-N-methylbenzenesulfonamide?
The canonical SMILES for N-[1-[(2,6-dichlorophenyl)methyl]pyrrolidin-3-yl]-3,4-difluoro-N-methylbenzenesulfonamide is CN(C1CCN(Cc2c(Cl)cccc2Cl)C1)S(=O)(=O)c1ccc(F)c(F)c1.
What is the InChIKey of N-[1-[(2,6-dichlorophenyl)methyl]pyrrolidin-3-yl]-3,4-difluoro-N-methylbenzenesulfonamide?
The InChIKey is ROIXWODGWXXVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2F2N2O2S/c1-23(27(25,26)13-5-6-17(21)18(22)9-13)12-7-8-24(10-12)11-14-15(19)3-2-4-16(14)20/h2-6,9,12H,7-8,10-11H2,1H3.
What are the key properties of N-[1-[(2,6-dichlorophenyl)methyl]pyrrolidin-3-yl]-3,4-difluoro-N-methylbenzenesulfonamide?
N-[1-[(2,6-dichlorophenyl)methyl]pyrrolidin-3-yl]-3,4-difluoro-N-methylbenzenesulfonamide has a molecular weight of 435.32 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2,6-dichlorophenyl)methyl]pyrrolidin-3-yl]-3,4-difluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 6735441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).