(6-chloro-2-oxo-4-phenylchromen-7-yl) (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate

C31H24ClNO6S — CID 98130480

IUPAC(6-chloro-2-oxo-4-phenylchromen-7-yl) (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
SMILESCc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Oc2cc3oc(=O)cc(-c4ccccc4)c3cc2Cl)cc1
InChIInChI=1S/C31H24ClNO6S/c1-20-12-14-23(15-13-20)40(36,37)33-27(16-21-8-4-2-5-9-21)31(35)39-29-19-28-25(17-26(29)32)24(18-30(34)38-28)22-10-6-3-7-11-22/h2-15,17-19,27,33H,16H2,1H3/t27-/m0/s1
InChIKeyRZKUGDCVTDFEDU-MHZLTWQESA-N
MW574.05 g/mol
LogP5.92
Rot. Bonds8

About (6-chloro-2-oxo-4-phenylchromen-7-yl) (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate

(6-chloro-2-oxo-4-phenylchromen-7-yl) (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate (PubChem CID 98130480) has the molecular formula C31H24ClNO6S and a molecular weight of 574.05 g/mol. Its IUPAC name is (6-chloro-2-oxo-4-phenylchromen-7-yl) (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Name(6-chloro-2-oxo-4-phenylchromen-7-yl) (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
PubChem CID98130480
Molecular FormulaC31H24ClNO6S
Molecular Weight574.05 g/mol
Exact Mass573.10
IUPAC Name(6-chloro-2-oxo-4-phenylchromen-7-yl) (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
SMILESCc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Oc2cc3oc(=O)cc(-c4ccccc4)c3cc2Cl)cc1
InChIInChI=1S/C31H24ClNO6S/c1-20-12-14-23(15-13-20)40(36,37)33-27(16-21-8-4-2-5-9-21)31(35)39-29-19-28-25(17-26(29)32)24(18-30(34)38-28)22-10-6-3-7-11-22/h2-15,17-19,27,33H,16H2,1H3/t27-/m0/s1
InChIKeyRZKUGDCVTDFEDU-MHZLTWQESA-N
XLogP5.92
TPSA102.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.05
LogP ≤ 55.92
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

(6-chloro-2-oxo-4-phenylchromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 98130481
(4,7-dimethyl-2-oxochromen-5-yl) 2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 4219957
(6-chloro-2-oxo-4-phenylchromen-7-yl) (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 2065261
(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 2019019
(6-chloro-4-ethyl-2-oxochromen-7-yl) 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 4310706
(2-oxo-4-phenylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate
CID 3695513
(6-chloro-2-oxo-4-propylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 3807428
(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]hexanoate
CID 2068596
(4-butyl-6-chloro-2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate
CID 5238919
(6-chloro-2-oxo-4-propylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate
CID 3838621
(6-chloro-2-oxo-4-propylchromen-7-yl) 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 4908531
(6-chloro-2-oxo-4-phenylchromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 2855940

Frequently Asked Questions

What is the IUPAC name of (6-chloro-2-oxo-4-phenylchromen-7-yl) (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate?
The IUPAC name of (6-chloro-2-oxo-4-phenylchromen-7-yl) (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate (CID 98130480) is (6-chloro-2-oxo-4-phenylchromen-7-yl) (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate.
What is the SMILES notation for (6-chloro-2-oxo-4-phenylchromen-7-yl) (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate?
The canonical SMILES for (6-chloro-2-oxo-4-phenylchromen-7-yl) (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate is Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Oc2cc3oc(=O)cc(-c4ccccc4)c3cc2Cl)cc1.
What is the InChIKey of (6-chloro-2-oxo-4-phenylchromen-7-yl) (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate?
The InChIKey is RZKUGDCVTDFEDU-MHZLTWQESA-N. The full InChI is InChI=1S/C31H24ClNO6S/c1-20-12-14-23(15-13-20)40(36,37)33-27(16-21-8-4-2-5-9-21)31(35)39-29-19-28-25(17-26(29)32)24(18-30(34)38-28)22-10-6-3-7-11-22/h2-15,17-19,27,33H,16H2,1H3/t27-/m0/s1.
What are the key properties of (6-chloro-2-oxo-4-phenylchromen-7-yl) (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate?
(6-chloro-2-oxo-4-phenylchromen-7-yl) (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate has a molecular weight of 574.05 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-2-oxo-4-phenylchromen-7-yl) (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate is sourced from PubChem (CID 98130480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).