2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide

C21H23N3O6S — CID 3542278

IUPAC2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide
SMILESCS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H23N3O6S/c1-31(27,28)24(15-8-9-18-19(12-15)30-14-29-18)13-20(25)22-17-7-3-2-6-16(17)21(26)23-10-4-5-11-23/h2-3,6-9,12H,4-5,10-11,13-14H2,1H3,(H,22,25)
InChIKeyGUWOCYFDIPQKFN-UHFFFAOYSA-N
MW445.50 g/mol
LogP2.06
Rot. Bonds6

About 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide

2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide (PubChem CID 3542278) has the molecular formula C21H23N3O6S and a molecular weight of 445.50 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide
PubChem CID3542278
Molecular FormulaC21H23N3O6S
Molecular Weight445.50 g/mol
Exact Mass445.13
IUPAC Name2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide
SMILESCS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H23N3O6S/c1-31(27,28)24(15-8-9-18-19(12-15)30-14-29-18)13-20(25)22-17-7-3-2-6-16(17)21(26)23-10-4-5-11-23/h2-3,6-9,12H,4-5,10-11,13-14H2,1H3,(H,22,25)
InChIKeyGUWOCYFDIPQKFN-UHFFFAOYSA-N
XLogP2.06
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-[2-(morpholine-4-carbonyl)phenyl]acetamide
CID 21368234
2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 2228984
2-(N-methylsulfonyl-4-phenoxyanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 126035382
2-(3,4-difluoro-N-methylsulfonylanilino)-N-[2-(morpholine-4-carbonyl)phenyl]acetamide
CID 6500029
2-(3,4-dichloro-N-methylsulfonylanilino)-N-[2-(morpholine-4-carbonyl)phenyl]acetamide
CID 126319506
2-[4-(dimethylsulfamoyl)-N-methylsulfonylanilino]-N-[2-(piperidine-1-carbonyl)phenyl]acetamide
CID 30276090
2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 1076398
2-(4-methyl-N-methylsulfonylanilino)-N-[2-(morpholine-4-carbonyl)phenyl]acetamide
CID 989313
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[2-(morpholine-4-carbonyl)phenyl]acetamide
CID 2224224
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[2-(morpholine-4-carbonyl)phenyl]acetamide
CID 2206606
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 100502730
2-(2,3-dichloro-N-methylsulfonylanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 1317655

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide?
The IUPAC name of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide (CID 3542278) is 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide.
What is the SMILES notation for 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide?
The canonical SMILES for 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide is CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCCC1)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide?
The InChIKey is GUWOCYFDIPQKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6S/c1-31(27,28)24(15-8-9-18-19(12-15)30-14-29-18)13-20(25)22-17-7-3-2-6-16(17)21(26)23-10-4-5-11-23/h2-3,6-9,12H,4-5,10-11,13-14H2,1H3,(H,22,25).
What are the key properties of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide?
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide has a molecular weight of 445.50 g/mol, XLogP of 2.06, 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-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide is sourced from PubChem (CID 3542278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).