(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) 3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate

C27H31NO6S — CID 3848957

IUPAC(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) 3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
SMILESCCC(C)C(NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c3c(c(=O)oc2c1C)CCCC3
InChIInChI=1S/C27H31NO6S/c1-5-17(3)24(28-35(31,32)19-12-10-16(2)11-13-19)27(30)33-23-15-14-21-20-8-6-7-9-22(20)26(29)34-25(21)18(23)4/h10-15,17,24,28H,5-9H2,1-4H3
InChIKeyFTVOPBJHRUNGHM-UHFFFAOYSA-N
MW497.61 g/mol
LogP4.59
Rot. Bonds7

About (4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) 3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate

(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) 3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate (PubChem CID 3848957) has the molecular formula C27H31NO6S and a molecular weight of 497.61 g/mol. Its IUPAC name is (4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) 3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate.

Molecular Properties

Compound Name(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) 3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
PubChem CID3848957
Molecular FormulaC27H31NO6S
Molecular Weight497.61 g/mol
Exact Mass497.19
IUPAC Name(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) 3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
SMILESCCC(C)C(NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c3c(c(=O)oc2c1C)CCCC3
InChIInChI=1S/C27H31NO6S/c1-5-17(3)24(28-35(31,32)19-12-10-16(2)11-13-19)27(30)33-23-15-14-21-20-8-6-7-9-22(20)26(29)34-25(21)18(23)4/h10-15,17,24,28H,5-9H2,1-4H3
InChIKeyFTVOPBJHRUNGHM-UHFFFAOYSA-N
XLogP4.59
TPSA102.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.61
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) 2-[(4-methylphenyl)sulfonylamino]propanoate
CID 3777861
(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 41029564
(4-methyl-6-oxobenzo[c]chromen-3-yl) 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 3830372
(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) (2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 98317574
(4-methyl-6-oxobenzo[c]chromen-3-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate
CID 3803487
(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 6568156
(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 7506328
propan-2-yl (2S)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]butanoate
CID 7085290
(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-[(4-methylphenyl)sulfanylamino]-2-phenylacetate
CID 166806988
(2S)-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoate
CID 2055071
(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate
CID 3846407
4-methyl-3-propan-2-yloxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 2274082

Frequently Asked Questions

What is the IUPAC name of (4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) 3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate?
The IUPAC name of (4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) 3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate (CID 3848957) is (4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) 3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate.
What is the SMILES notation for (4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) 3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate?
The canonical SMILES for (4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) 3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate is CCC(C)C(NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c3c(c(=O)oc2c1C)CCCC3.
What is the InChIKey of (4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) 3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate?
The InChIKey is FTVOPBJHRUNGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO6S/c1-5-17(3)24(28-35(31,32)19-12-10-16(2)11-13-19)27(30)33-23-15-14-21-20-8-6-7-9-22(20)26(29)34-25(21)18(23)4/h10-15,17,24,28H,5-9H2,1-4H3.
What are the key properties of (4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) 3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate?
(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) 3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate has a molecular weight of 497.61 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) 3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate is sourced from PubChem (CID 3848957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).