3-chloro-N-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide

C20H23ClN2O5S — CID 6735551

IUPAC3-chloro-N-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide
SMILESCOc1cc(CN2CCC(NS(=O)(=O)c3ccc(C)c(Cl)c3)C2)cc2c1OCO2
InChIInChI=1S/C20H23ClN2O5S/c1-13-3-4-16(9-17(13)21)29(24,25)22-15-5-6-23(11-15)10-14-7-18(26-2)20-19(8-14)27-12-28-20/h3-4,7-9,15,22H,5-6,10-12H2,1-2H3
InChIKeyJSYUMZCCUDLFKM-UHFFFAOYSA-N
MW438.93 g/mol
LogP2.94
Rot. Bonds6

About 3-chloro-N-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide

3-chloro-N-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide (PubChem CID 6735551) has the molecular formula C20H23ClN2O5S and a molecular weight of 438.93 g/mol. Its IUPAC name is 3-chloro-N-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide
PubChem CID6735551
Molecular FormulaC20H23ClN2O5S
Molecular Weight438.93 g/mol
Exact Mass438.10
IUPAC Name3-chloro-N-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide
SMILESCOc1cc(CN2CCC(NS(=O)(=O)c3ccc(C)c(Cl)c3)C2)cc2c1OCO2
InChIInChI=1S/C20H23ClN2O5S/c1-13-3-4-16(9-17(13)21)29(24,25)22-15-5-6-23(11-15)10-14-7-18(26-2)20-19(8-14)27-12-28-20/h3-4,7-9,15,22H,5-6,10-12H2,1-2H3
InChIKeyJSYUMZCCUDLFKM-UHFFFAOYSA-N
XLogP2.94
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.93
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-chloro-N-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide with MolForge

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Related Compounds

1-[(4-chlorophenyl)methyl]-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazine
CID 1352847
4-[(1-benzylpyrrolidin-3-yl)sulfamoyl]-2-chlorobenzoic acid
CID 113437746
N-[1-[(2,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-3-methylbenzenesulfonamide
CID 6736919
N-(1-benzylpiperidin-3-yl)-4-methoxy-3-nitrobenzenesulfonamide
CID 55682147
(2S)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-methyl-1,4-oxazepane
CID 99930964
N-(1-benzylpyrrolidin-3-yl)benzenesulfonamide
CID 51169833
3-chloro-4-methyl-N-(oxan-4-yl)benzenesulfonamide
CID 110726898
1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 1161062
N-[(3R)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]pyrrolidin-3-yl]-4-methoxybenzenesulfonamide
CID 25040869
N-[(3S)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]pyrrolidin-3-yl]-4-methoxybenzenesulfonamide
CID 25046055
4-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]pyrimidine
CID 74246946
N-[1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 123995478

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide?
The IUPAC name of 3-chloro-N-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide (CID 6735551) is 3-chloro-N-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide is COc1cc(CN2CCC(NS(=O)(=O)c3ccc(C)c(Cl)c3)C2)cc2c1OCO2.
What is the InChIKey of 3-chloro-N-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide?
The InChIKey is JSYUMZCCUDLFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O5S/c1-13-3-4-16(9-17(13)21)29(24,25)22-15-5-6-23(11-15)10-14-7-18(26-2)20-19(8-14)27-12-28-20/h3-4,7-9,15,22H,5-6,10-12H2,1-2H3.
What are the key properties of 3-chloro-N-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide?
3-chloro-N-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide has a molecular weight of 438.93 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 6735551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).