N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide

C21H24N2O5S — CID 133230386

IUPACN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NC(C)c2ccc3c(c2)OCCO3)ccc1N1CCCC1=O
InChIInChI=1S/C21H24N2O5S/c1-14-12-17(6-7-18(14)23-9-3-4-21(23)24)29(25,26)22-15(2)16-5-8-19-20(13-16)28-11-10-27-19/h5-8,12-13,15,22H,3-4,9-11H2,1-2H3
InChIKeyBSYHCOMZKXHQTL-UHFFFAOYSA-N
MW416.50 g/mol
LogP2.93
Rot. Bonds5

About N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide (PubChem CID 133230386) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
PubChem CID133230386
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NC(C)c2ccc3c(c2)OCCO3)ccc1N1CCCC1=O
InChIInChI=1S/C21H24N2O5S/c1-14-12-17(6-7-18(14)23-9-3-4-21(23)24)29(25,26)22-15(2)16-5-8-19-20(13-16)28-11-10-27-19/h5-8,12-13,15,22H,3-4,9-11H2,1-2H3
InChIKeyBSYHCOMZKXHQTL-UHFFFAOYSA-N
XLogP2.93
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 133165605
N-[(1S)-1-(4-fluorophenyl)ethyl]-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 92681306
3-methyl-4-(2-oxopyrrolidin-1-yl)-N-[(1S)-1-phenylethyl]benzenesulfonamide
CID 133145245
N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 7635815
N-[(2S)-butan-2-yl]-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 94019233
N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 99131234
3-methyl-4-(2-oxopyrrolidin-1-yl)-N-pentan-3-ylbenzenesulfonamide
CID 53284182
3-methyl-4-(2-oxopyrrolidin-1-yl)-N-[(2R)-pentan-2-yl]benzenesulfonamide
CID 94027782
N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 92675536
3-methyl-N-(2-methylpropyl)-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 46773064
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3,4-difluorobenzenesulfonamide
CID 9356151
N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 133186638

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide (CID 133230386) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide.
What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide is Cc1cc(S(=O)(=O)NC(C)c2ccc3c(c2)OCCO3)ccc1N1CCCC1=O.
What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
The InChIKey is BSYHCOMZKXHQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-14-12-17(6-7-18(14)23-9-3-4-21(23)24)29(25,26)22-15(2)16-5-8-19-20(13-16)28-11-10-27-19/h5-8,12-13,15,22H,3-4,9-11H2,1-2H3.
What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide has a molecular weight of 416.50 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide is sourced from PubChem (CID 133230386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).