N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide

C19H20N2O5S — CID 92675536

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCc2ccc3c(c2)OCO3)ccc1N1CCCC1=O
InChIInChI=1S/C19H20N2O5S/c1-13-9-15(5-6-16(13)21-8-2-3-19(21)22)27(23,24)20-11-14-4-7-17-18(10-14)26-12-25-17/h4-7,9-10,20H,2-3,8,11-12H2,1H3
InChIKeyGURDISYDTPTRQL-UHFFFAOYSA-N
MW388.45 g/mol
LogP2.33
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide

N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide (PubChem CID 92675536) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
PubChem CID92675536
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCc2ccc3c(c2)OCO3)ccc1N1CCCC1=O
InChIInChI=1S/C19H20N2O5S/c1-13-9-15(5-6-16(13)21-8-2-3-19(21)22)27(23,24)20-11-14-4-7-17-18(10-14)26-12-25-17/h4-7,9-10,20H,2-3,8,11-12H2,1H3
InChIKeyGURDISYDTPTRQL-UHFFFAOYSA-N
XLogP2.33
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 53278543
3-methyl-N-(2-methylpropyl)-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 46773064
N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 7635815
3-methyl-4-(2-oxopyrrolidin-1-yl)-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 53284171
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 133230386
N-(2-tert-butylsulfanylethyl)-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 28566256
N-(1,3-benzodioxol-5-ylmethyl)-4-ethylbenzenesulfonamide
CID 3751192
N-[(2S)-butan-2-yl]-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 94019233
3-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-4-methylbenzenesulfonamide
CID 57405504
N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-4-propoxybenzenesulfonamide
CID 16644771
3-methyl-4-(2-oxopyrrolidin-1-yl)-N-pentan-3-ylbenzenesulfonamide
CID 53284182
N-(1,3-benzodioxol-5-ylmethyl)-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 25048579

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide (CID 92675536) is N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide is Cc1cc(S(=O)(=O)NCc2ccc3c(c2)OCO3)ccc1N1CCCC1=O.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
The InChIKey is GURDISYDTPTRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5S/c1-13-9-15(5-6-16(13)21-8-2-3-19(21)22)27(23,24)20-11-14-4-7-17-18(10-14)26-12-25-17/h4-7,9-10,20H,2-3,8,11-12H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide has a molecular weight of 388.45 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide is sourced from PubChem (CID 92675536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).