[3-(4-nitrophenyl)-4-oxochromen-7-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate

C31H24N2O8S — CID 6997446

IUPAC[3-(4-nitrophenyl)-4-oxochromen-7-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
SMILESCc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Oc2ccc3c(=O)c(-c4ccc([N+](=O)[O-])cc4)coc3c2)cc1
InChIInChI=1S/C31H24N2O8S/c1-20-7-14-25(15-8-20)42(38,39)32-28(17-21-5-3-2-4-6-21)31(35)41-24-13-16-26-29(18-24)40-19-27(30(26)34)22-9-11-23(12-10-22)33(36)37/h2-16,18-19,28,32H,17H2,1H3/t28-/m0/s1
InChIKeyDUNBENAMVLCURP-NDEPHWFRSA-N
MW584.61 g/mol
LogP5.17
Rot. Bonds9

About [3-(4-nitrophenyl)-4-oxochromen-7-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate

[3-(4-nitrophenyl)-4-oxochromen-7-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate (PubChem CID 6997446) has the molecular formula C31H24N2O8S and a molecular weight of 584.61 g/mol. Its IUPAC name is [3-(4-nitrophenyl)-4-oxochromen-7-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Name[3-(4-nitrophenyl)-4-oxochromen-7-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
PubChem CID6997446
Molecular FormulaC31H24N2O8S
Molecular Weight584.61 g/mol
Exact Mass584.13
IUPAC Name[3-(4-nitrophenyl)-4-oxochromen-7-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
SMILESCc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Oc2ccc3c(=O)c(-c4ccc([N+](=O)[O-])cc4)coc3c2)cc1
InChIInChI=1S/C31H24N2O8S/c1-20-7-14-25(15-8-20)42(38,39)32-28(17-21-5-3-2-4-6-21)31(35)41-24-13-16-26-29(18-24)40-19-27(30(26)34)22-9-11-23(12-10-22)33(36)37/h2-16,18-19,28,32H,17H2,1H3/t28-/m0/s1
InChIKeyDUNBENAMVLCURP-NDEPHWFRSA-N
XLogP5.17
TPSA145.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.61
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-nitrophenyl)-4-oxochromen-7-yl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3819689
(2-oxo-4-phenylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate
CID 3695513
[3-(4-fluorophenyl)-4-oxochromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 3719095
[3-(4-chlorophenyl)-4-oxochromen-7-yl] (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 92851479
(2-oxo-4-phenylchromen-7-yl) 3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 3562535
(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
methyl (2R)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate
CID 140538332
methyl (2S)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate
CID 86631884
(4-oxo-3-phenylchromen-7-yl) 3-methyl-2-nitrobenzoate
CID 8912910
(6-oxobenzo[c]chromen-3-yl) (2S)-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 2043452
(4-oxo-3-phenylchromen-7-yl) 4-methyl-3-nitrobenzenesulfonate
CID 55509201

Frequently Asked Questions

What is the IUPAC name of [3-(4-nitrophenyl)-4-oxochromen-7-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate?
The IUPAC name of [3-(4-nitrophenyl)-4-oxochromen-7-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate (CID 6997446) is [3-(4-nitrophenyl)-4-oxochromen-7-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate.
What is the SMILES notation for [3-(4-nitrophenyl)-4-oxochromen-7-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate?
The canonical SMILES for [3-(4-nitrophenyl)-4-oxochromen-7-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate is Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Oc2ccc3c(=O)c(-c4ccc([N+](=O)[O-])cc4)coc3c2)cc1.
What is the InChIKey of [3-(4-nitrophenyl)-4-oxochromen-7-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate?
The InChIKey is DUNBENAMVLCURP-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H24N2O8S/c1-20-7-14-25(15-8-20)42(38,39)32-28(17-21-5-3-2-4-6-21)31(35)41-24-13-16-26-29(18-24)40-19-27(30(26)34)22-9-11-23(12-10-22)33(36)37/h2-16,18-19,28,32H,17H2,1H3/t28-/m0/s1.
What are the key properties of [3-(4-nitrophenyl)-4-oxochromen-7-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate?
[3-(4-nitrophenyl)-4-oxochromen-7-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate has a molecular weight of 584.61 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-nitrophenyl)-4-oxochromen-7-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate is sourced from PubChem (CID 6997446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).