(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate

C23H24FNO6S — CID 30800330

IUPAC(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate
SMILESCc1ccc2c(COC(=O)CCCN(C)S(=O)(=O)c3ccc(F)cc3)cc(=O)oc2c1C
InChIInChI=1S/C23H24FNO6S/c1-15-6-11-20-17(13-22(27)31-23(20)16(15)2)14-30-21(26)5-4-12-25(3)32(28,29)19-9-7-18(24)8-10-19/h6-11,13H,4-5,12,14H2,1-3H3
InChIKeyCPGVZTLEUGVFFG-UHFFFAOYSA-N
MW461.51 g/mol
LogP3.69
Rot. Bonds8

About (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate

(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate (PubChem CID 30800330) has the molecular formula C23H24FNO6S and a molecular weight of 461.51 g/mol. Its IUPAC name is (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate.

Molecular Properties

Compound Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate
PubChem CID30800330
Molecular FormulaC23H24FNO6S
Molecular Weight461.51 g/mol
Exact Mass461.13
IUPAC Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate
SMILESCc1ccc2c(COC(=O)CCCN(C)S(=O)(=O)c3ccc(F)cc3)cc(=O)oc2c1C
InChIInChI=1S/C23H24FNO6S/c1-15-6-11-20-17(13-22(27)31-23(20)16(15)2)14-30-21(26)5-4-12-25(3)32(28,29)19-9-7-18(24)8-10-19/h6-11,13H,4-5,12,14H2,1-3H3
InChIKeyCPGVZTLEUGVFFG-UHFFFAOYSA-N
XLogP3.69
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(1H-indol-3-yl)butanoate
CID 5036747
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(3-bromophenoxy)butanoate
CID 3994960
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate
CID 2495909
4-O-[(7,8-dimethyl-2-oxochromen-4-yl)methyl] 1-O-ethyl but-2-enedioate
CID 4238078
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate
CID 2502829
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-methyl-3-sulfamoylbenzoate
CID 25434663
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate
CID 27188324
(7,8-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-(benzenesulfonamido)propanoate
CID 55928648
(2,3,6-trimethylphenyl) 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 26880283
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(diethylamino)benzoate
CID 3880003
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(2-methoxy-4-methylphenoxy)acetate
CID 5029758
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736191

Frequently Asked Questions

What is the IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate?
The IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate (CID 30800330) is (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate.
What is the SMILES notation for (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate?
The canonical SMILES for (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate is Cc1ccc2c(COC(=O)CCCN(C)S(=O)(=O)c3ccc(F)cc3)cc(=O)oc2c1C.
What is the InChIKey of (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate?
The InChIKey is CPGVZTLEUGVFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FNO6S/c1-15-6-11-20-17(13-22(27)31-23(20)16(15)2)14-30-21(26)5-4-12-25(3)32(28,29)19-9-7-18(24)8-10-19/h6-11,13H,4-5,12,14H2,1-3H3.
What are the key properties of (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate?
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate has a molecular weight of 461.51 g/mol, XLogP of 3.69, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate is sourced from PubChem (CID 30800330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).