4-[[4-(methylsulfonylmethyl)anilino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one

C21H21NO4S — CID 71882763

IUPAC4-[[4-(methylsulfonylmethyl)anilino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
SMILESCS(=O)(=O)Cc1ccc(NCc2cc(=O)oc3cc4c(cc23)CCC4)cc1
InChIInChI=1S/C21H21NO4S/c1-27(24,25)13-14-5-7-18(8-6-14)22-12-17-11-21(23)26-20-10-16-4-2-3-15(16)9-19(17)20/h5-11,22H,2-4,12-13H2,1H3
InChIKeyHABNIHWOLCVICV-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.44
Rot. Bonds5

About 4-[[4-(methylsulfonylmethyl)anilino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one

4-[[4-(methylsulfonylmethyl)anilino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one (PubChem CID 71882763) has the molecular formula C21H21NO4S and a molecular weight of 383.47 g/mol. Its IUPAC name is 4-[[4-(methylsulfonylmethyl)anilino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one.

Molecular Properties

Compound Name4-[[4-(methylsulfonylmethyl)anilino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
PubChem CID71882763
Molecular FormulaC21H21NO4S
Molecular Weight383.47 g/mol
Exact Mass383.12
IUPAC Name4-[[4-(methylsulfonylmethyl)anilino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
SMILESCS(=O)(=O)Cc1ccc(NCc2cc(=O)oc3cc4c(cc23)CCC4)cc1
InChIInChI=1S/C21H21NO4S/c1-27(24,25)13-14-5-7-18(8-6-14)22-12-17-11-21(23)26-20-10-16-4-2-3-15(16)9-19(17)20/h5-11,22H,2-4,12-13H2,1H3
InChIKeyHABNIHWOLCVICV-UHFFFAOYSA-N
XLogP3.44
TPSA76.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

2-methyl-4-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methylamino]benzamide
CID 91642273
4-[[[1-(2-methylsulfonylethyl)pyrazol-3-yl]amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 99697236
4-(2-methylpropylsulfanylmethyl)-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 55315505
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2-(4-fluorophenyl)acetate
CID 7759087
4-[[(4-methoxyphenyl)methyl-methylamino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 27197380
1-[4-[(7-hydroxy-2-oxochromen-4-yl)methylamino]phenyl]pyrrolidin-2-one
CID 8967437
2-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]isoindole-1,3-dione
CID 4825946
5,5-dimethyl-3-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]imidazolidine-2,4-dione
CID 7266374
4-[[2-hydroxyethyl(methyl)amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 7205086
2-[4-[(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methylamino]phenyl]acetonitrile
CID 60598218
4-[(4-fluoroanilino)methyl]-7-methylchromen-2-one
CID 25146135
N-methyl-2-[methyl-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]amino]acetamide
CID 78825945

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(methylsulfonylmethyl)anilino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The IUPAC name of 4-[[4-(methylsulfonylmethyl)anilino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one (CID 71882763) is 4-[[4-(methylsulfonylmethyl)anilino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one.
What is the SMILES notation for 4-[[4-(methylsulfonylmethyl)anilino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The canonical SMILES for 4-[[4-(methylsulfonylmethyl)anilino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one is CS(=O)(=O)Cc1ccc(NCc2cc(=O)oc3cc4c(cc23)CCC4)cc1.
What is the InChIKey of 4-[[4-(methylsulfonylmethyl)anilino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The InChIKey is HABNIHWOLCVICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4S/c1-27(24,25)13-14-5-7-18(8-6-14)22-12-17-11-21(23)26-20-10-16-4-2-3-15(16)9-19(17)20/h5-11,22H,2-4,12-13H2,1H3.
What are the key properties of 4-[[4-(methylsulfonylmethyl)anilino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
4-[[4-(methylsulfonylmethyl)anilino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one has a molecular weight of 383.47 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(methylsulfonylmethyl)anilino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one is sourced from PubChem (CID 71882763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).