2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide

C20H23N3O5S — CID 100502730

IUPAC2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide
SMILESCS(=O)(=O)N(CC(=O)Nc1ccc(N2CCCC2)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H23N3O5S/c1-29(25,26)23(17-8-9-18-19(12-17)28-14-27-18)13-20(24)21-15-4-6-16(7-5-15)22-10-2-3-11-22/h4-9,12H,2-3,10-11,13-14H2,1H3,(H,21,24)
InChIKeyMNNRGQPFFSBJEI-UHFFFAOYSA-N
MW417.49 g/mol
LogP2.42
Rot. Bonds6

About 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide

2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide (PubChem CID 100502730) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide
PubChem CID100502730
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Name2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide
SMILESCS(=O)(=O)N(CC(=O)Nc1ccc(N2CCCC2)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H23N3O5S/c1-29(25,26)23(17-8-9-18-19(12-17)28-14-27-18)13-20(24)21-15-4-6-16(7-5-15)22-10-2-3-11-22/h4-9,12H,2-3,10-11,13-14H2,1H3,(H,21,24)
InChIKeyMNNRGQPFFSBJEI-UHFFFAOYSA-N
XLogP2.42
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 100520127
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 2982791
2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 100520903
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-chlorophenyl)acetamide
CID 6488401
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 1251736
2-(4-ethyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 100502302
2-(N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)acetamide
CID 100509930
2-(4-ethyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)acetamide
CID 100510867
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]acetamide
CID 3931220
N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethyl-N-methylsulfonylanilino)acetamide
CID 1001054
ethyl 4-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]amino]benzoate
CID 1289277
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]acetamide
CID 126416272

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide?
The IUPAC name of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide (CID 100502730) is 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide.
What is the SMILES notation for 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide?
The canonical SMILES for 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide is CS(=O)(=O)N(CC(=O)Nc1ccc(N2CCCC2)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide?
The InChIKey is MNNRGQPFFSBJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-29(25,26)23(17-8-9-18-19(12-17)28-14-27-18)13-20(24)21-15-4-6-16(7-5-15)22-10-2-3-11-22/h4-9,12H,2-3,10-11,13-14H2,1H3,(H,21,24).
What are the key properties of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide?
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide has a molecular weight of 417.49 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide is sourced from PubChem (CID 100502730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).