(4,7-dimethyl-2-oxochromen-5-yl) 2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate

C27H25NO6S — CID 4219957

IUPAC(4,7-dimethyl-2-oxochromen-5-yl) 2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
SMILESCc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)Oc2cc(C)cc3oc(=O)cc(C)c23)cc1
InChIInChI=1S/C27H25NO6S/c1-17-9-11-21(12-10-17)35(31,32)28-22(16-20-7-5-4-6-8-20)27(30)34-24-14-18(2)13-23-26(24)19(3)15-25(29)33-23/h4-15,22,28H,16H2,1-3H3
InChIKeyZHYBVRSAVHTTHS-UHFFFAOYSA-N
MW491.57 g/mol
LogP4.21
Rot. Bonds7

About (4,7-dimethyl-2-oxochromen-5-yl) 2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate

(4,7-dimethyl-2-oxochromen-5-yl) 2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate (PubChem CID 4219957) has the molecular formula C27H25NO6S and a molecular weight of 491.57 g/mol. Its IUPAC name is (4,7-dimethyl-2-oxochromen-5-yl) 2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Name(4,7-dimethyl-2-oxochromen-5-yl) 2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
PubChem CID4219957
Molecular FormulaC27H25NO6S
Molecular Weight491.57 g/mol
Exact Mass491.14
IUPAC Name(4,7-dimethyl-2-oxochromen-5-yl) 2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
SMILESCc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)Oc2cc(C)cc3oc(=O)cc(C)c23)cc1
InChIInChI=1S/C27H25NO6S/c1-17-9-11-21(12-10-17)35(31,32)28-22(16-20-7-5-4-6-8-20)27(30)34-24-14-18(2)13-23-26(24)19(3)15-25(29)33-23/h4-15,22,28H,16H2,1-3H3
InChIKeyZHYBVRSAVHTTHS-UHFFFAOYSA-N
XLogP4.21
TPSA102.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 54.21
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

(4,7-dimethyl-2-oxochromen-5-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 3489508
(6-chloro-2-oxo-4-phenylchromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 98130481
(6-chloro-2-oxo-4-phenylchromen-7-yl) (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 98130480
(4,7-dimethyl-2-oxochromen-5-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 6568570
(3,4,7-trimethyl-2-oxochromen-5-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate
CID 3746309
(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 3730939
(4,7-dimethyl-2-oxochromen-5-yl) 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 71950316
2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3690831
1H-indol-3-yl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 118705392
2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl fluoride
CID 175585401
(2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenyl-N-(2,4,6-trimethylphenyl)propanamide
CID 41374212
3-methylbut-2-enyl 2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 10715259

Frequently Asked Questions

What is the IUPAC name of (4,7-dimethyl-2-oxochromen-5-yl) 2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate?
The IUPAC name of (4,7-dimethyl-2-oxochromen-5-yl) 2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate (CID 4219957) is (4,7-dimethyl-2-oxochromen-5-yl) 2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate.
What is the SMILES notation for (4,7-dimethyl-2-oxochromen-5-yl) 2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate?
The canonical SMILES for (4,7-dimethyl-2-oxochromen-5-yl) 2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate is Cc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)Oc2cc(C)cc3oc(=O)cc(C)c23)cc1.
What is the InChIKey of (4,7-dimethyl-2-oxochromen-5-yl) 2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate?
The InChIKey is ZHYBVRSAVHTTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO6S/c1-17-9-11-21(12-10-17)35(31,32)28-22(16-20-7-5-4-6-8-20)27(30)34-24-14-18(2)13-23-26(24)19(3)15-25(29)33-23/h4-15,22,28H,16H2,1-3H3.
What are the key properties of (4,7-dimethyl-2-oxochromen-5-yl) 2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate?
(4,7-dimethyl-2-oxochromen-5-yl) 2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate has a molecular weight of 491.57 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,7-dimethyl-2-oxochromen-5-yl) 2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate is sourced from PubChem (CID 4219957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).