N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-sulfonamide

C19H20ClFN2O4S — CID 42344569

IUPACN-[(2S)-2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-sulfonamide
SMILESO=S(=O)(NC[C@H](c1c(F)cccc1Cl)N1CCCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H20ClFN2O4S/c20-14-4-3-5-15(21)19(14)16(23-8-1-2-9-23)11-22-28(24,25)13-6-7-17-18(10-13)27-12-26-17/h3-7,10,16,22H,1-2,8-9,11-12H2/t16-/m1/s1
InChIKeyLJVVCVWVTQRXSR-MRXNPFEDSA-N
MW426.90 g/mol
LogP3.32
Rot. Bonds6

About N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-sulfonamide

N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-sulfonamide (PubChem CID 42344569) has the molecular formula C19H20ClFN2O4S and a molecular weight of 426.90 g/mol. Its IUPAC name is N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-sulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-sulfonamide
PubChem CID42344569
Molecular FormulaC19H20ClFN2O4S
Molecular Weight426.90 g/mol
Exact Mass426.08
IUPAC NameN-[(2S)-2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-sulfonamide
SMILESO=S(=O)(NC[C@H](c1c(F)cccc1Cl)N1CCCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H20ClFN2O4S/c20-14-4-3-5-15(21)19(14)16(23-8-1-2-9-23)11-22-28(24,25)13-6-7-17-18(10-13)27-12-26-17/h3-7,10,16,22H,1-2,8-9,11-12H2/t16-/m1/s1
InChIKeyLJVVCVWVTQRXSR-MRXNPFEDSA-N
XLogP3.32
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-sulfonamide
CID 42344402
N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-methylsulfonylbenzenesulfonamide
CID 47030334
N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 42344578
N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 47064817
2-(2-chloro-6-fluorophenyl)-N-(methylsulfamoyl)-2-pyrrolidin-1-ylethanamine
CID 110623998
N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 51169408
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 30673568
N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]cyclopentanesulfonamide
CID 110304294
N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2,5-dimethoxybenzenesulfonamide
CID 55681910
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-4-fluorobenzenesulfonamide
CID 30674112
N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 16933043
N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-2-methylbenzenesulfonamide
CID 110287526

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-sulfonamide?
The IUPAC name of N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-sulfonamide (CID 42344569) is N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-sulfonamide.
What is the SMILES notation for N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-sulfonamide?
The canonical SMILES for N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-sulfonamide is O=S(=O)(NC[C@H](c1c(F)cccc1Cl)N1CCCC1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-sulfonamide?
The InChIKey is LJVVCVWVTQRXSR-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H20ClFN2O4S/c20-14-4-3-5-15(21)19(14)16(23-8-1-2-9-23)11-22-28(24,25)13-6-7-17-18(10-13)27-12-26-17/h3-7,10,16,22H,1-2,8-9,11-12H2/t16-/m1/s1.
What are the key properties of N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-sulfonamide?
N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-sulfonamide has a molecular weight of 426.90 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-sulfonamide is sourced from PubChem (CID 42344569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).