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

C20H23N3O7S2 — CID 2982791

IUPAC2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESCS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H23N3O7S2/c1-31(25,26)23(16-6-9-18-19(12-16)30-14-29-18)13-20(24)21-15-4-7-17(8-5-15)32(27,28)22-10-2-3-11-22/h4-9,12H,2-3,10-11,13-14H2,1H3,(H,21,24)
InChIKeyYWFNTSQLLOSNAE-UHFFFAOYSA-N
MW481.55 g/mol
LogP1.60
Rot. Bonds7

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

2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide (PubChem CID 2982791) has the molecular formula C20H23N3O7S2 and a molecular weight of 481.55 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
PubChem CID2982791
Molecular FormulaC20H23N3O7S2
Molecular Weight481.55 g/mol
Exact Mass481.10
IUPAC Name2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESCS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H23N3O7S2/c1-31(25,26)23(16-6-9-18-19(12-16)30-14-29-18)13-20(24)21-15-4-7-17(8-5-15)32(27,28)22-10-2-3-11-22/h4-9,12H,2-3,10-11,13-14H2,1H3,(H,21,24)
InChIKeyYWFNTSQLLOSNAE-UHFFFAOYSA-N
XLogP1.60
TPSA122.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 1251736
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 100502730
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 1007877
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-chlorophenyl)acetamide
CID 6488401
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanamide
CID 100593463
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]acetamide
CID 3931220
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]acetamide
CID 126416272
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-chloro-N-methylsulfonylanilino)acetamide
CID 21372809
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 126268305
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 126254845
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

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide (CID 2982791) is 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide is CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is YWFNTSQLLOSNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O7S2/c1-31(25,26)23(16-6-9-18-19(12-16)30-14-29-18)13-20(24)21-15-4-7-17(8-5-15)32(27,28)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-ylsulfonylphenyl)acetamide?
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 481.55 g/mol, XLogP of 1.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 2982791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).