7-methyl-4-[(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)methyl]chromen-2-one

C21H20N2O7S — CID 4532337

IUPAC7-methyl-4-[(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)methyl]chromen-2-one
SMILESCc1ccc2c(COc3ccc(S(=O)(=O)N4CCCC4)cc3[N+](=O)[O-])cc(=O)oc2c1
InChIInChI=1S/C21H20N2O7S/c1-14-4-6-17-15(11-21(24)30-20(17)10-14)13-29-19-7-5-16(12-18(19)23(25)26)31(27,28)22-8-2-3-9-22/h4-7,10-12H,2-3,8-9,13H2,1H3
InChIKeyIWMWWKODZLPLNJ-UHFFFAOYSA-N
MW444.47 g/mol
LogP3.37
Rot. Bonds6

About 7-methyl-4-[(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)methyl]chromen-2-one

7-methyl-4-[(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)methyl]chromen-2-one (PubChem CID 4532337) has the molecular formula C21H20N2O7S and a molecular weight of 444.47 g/mol. Its IUPAC name is 7-methyl-4-[(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)methyl]chromen-2-one.

Molecular Properties

Compound Name7-methyl-4-[(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)methyl]chromen-2-one
PubChem CID4532337
Molecular FormulaC21H20N2O7S
Molecular Weight444.47 g/mol
Exact Mass444.10
IUPAC Name7-methyl-4-[(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)methyl]chromen-2-one
SMILESCc1ccc2c(COc3ccc(S(=O)(=O)N4CCCC4)cc3[N+](=O)[O-])cc(=O)oc2c1
InChIInChI=1S/C21H20N2O7S/c1-14-4-6-17-15(11-21(24)30-20(17)10-14)13-29-19-7-5-16(12-18(19)23(25)26)31(27,28)22-8-2-3-9-22/h4-7,10-12H,2-3,8-9,13H2,1H3
InChIKeyIWMWWKODZLPLNJ-UHFFFAOYSA-N
XLogP3.37
TPSA119.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(4-methoxy-2-nitrophenoxy)methyl]-7-methylchromen-2-one
CID 7473378
1-[4-[(2,4-dichlorophenyl)methoxy]-3-nitrophenyl]sulfonylpyrrolidine
CID 3941390
1-[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-nitrophenyl]sulfonylpyrrolidine
CID 18171181
(7-methyl-2-oxochromen-4-yl)methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2628583
1-[4-[(4-bromophenyl)methoxy]-3-nitrophenyl]sulfonylpyrrolidine
CID 3944903
1-[4-[[2-(difluoromethoxy)phenyl]methoxy]-3-nitrophenyl]sulfonylpyrrolidine
CID 24604023
2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetonitrile
CID 4540943
4-[(4-chloro-2-nitrophenoxy)methyl]-7-methoxychromen-2-one
CID 7979890
(7-methyl-2-oxochromen-4-yl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 29376149
(7-methyl-2-oxochromen-4-yl)methyl 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 2484224
2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-propan-2-ylacetamide
CID 4811921
1-[4-(3,5-dimethylphenoxy)-3-nitrophenyl]sulfonylpiperidine
CID 3652947

Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-[(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)methyl]chromen-2-one?
The IUPAC name of 7-methyl-4-[(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)methyl]chromen-2-one (CID 4532337) is 7-methyl-4-[(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)methyl]chromen-2-one.
What is the SMILES notation for 7-methyl-4-[(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)methyl]chromen-2-one?
The canonical SMILES for 7-methyl-4-[(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)methyl]chromen-2-one is Cc1ccc2c(COc3ccc(S(=O)(=O)N4CCCC4)cc3[N+](=O)[O-])cc(=O)oc2c1.
What is the InChIKey of 7-methyl-4-[(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)methyl]chromen-2-one?
The InChIKey is IWMWWKODZLPLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O7S/c1-14-4-6-17-15(11-21(24)30-20(17)10-14)13-29-19-7-5-16(12-18(19)23(25)26)31(27,28)22-8-2-3-9-22/h4-7,10-12H,2-3,8-9,13H2,1H3.
What are the key properties of 7-methyl-4-[(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)methyl]chromen-2-one?
7-methyl-4-[(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)methyl]chromen-2-one has a molecular weight of 444.47 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-[(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)methyl]chromen-2-one is sourced from PubChem (CID 4532337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).