(6-oxobenzo[c]chromen-3-yl) (2S)-2-[(4-methylphenyl)sulfonylamino]butanoate

C24H21NO6S — CID 2043452

IUPAC(6-oxobenzo[c]chromen-3-yl) (2S)-2-[(4-methylphenyl)sulfonylamino]butanoate
SMILESCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c(c1)oc(=O)c1ccccc12
InChIInChI=1S/C24H21NO6S/c1-3-21(25-32(28,29)17-11-8-15(2)9-12-17)24(27)30-16-10-13-19-18-6-4-5-7-20(18)23(26)31-22(19)14-16/h4-14,21,25H,3H2,1-2H3/t21-/m0/s1
InChIKeyPCHWWYVHQUYFQM-NRFANRHFSA-N
MW451.50 g/mol
LogP3.92
Rot. Bonds6

About (6-oxobenzo[c]chromen-3-yl) (2S)-2-[(4-methylphenyl)sulfonylamino]butanoate

(6-oxobenzo[c]chromen-3-yl) (2S)-2-[(4-methylphenyl)sulfonylamino]butanoate (PubChem CID 2043452) has the molecular formula C24H21NO6S and a molecular weight of 451.50 g/mol. Its IUPAC name is (6-oxobenzo[c]chromen-3-yl) (2S)-2-[(4-methylphenyl)sulfonylamino]butanoate.

Molecular Properties

Compound Name(6-oxobenzo[c]chromen-3-yl) (2S)-2-[(4-methylphenyl)sulfonylamino]butanoate
PubChem CID2043452
Molecular FormulaC24H21NO6S
Molecular Weight451.50 g/mol
Exact Mass451.11
IUPAC Name(6-oxobenzo[c]chromen-3-yl) (2S)-2-[(4-methylphenyl)sulfonylamino]butanoate
SMILESCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c(c1)oc(=O)c1ccccc12
InChIInChI=1S/C24H21NO6S/c1-3-21(25-32(28,29)17-11-8-15(2)9-12-17)24(27)30-16-10-13-19-18-6-4-5-7-20(18)23(26)31-22(19)14-16/h4-14,21,25H,3H2,1-2H3/t21-/m0/s1
InChIKeyPCHWWYVHQUYFQM-NRFANRHFSA-N
XLogP3.92
TPSA102.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 53.92
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(6-oxobenzo[c]chromen-3-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate
CID 3774053
(3,4-dimethyl-2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate
CID 3521828
(2-oxo-4-phenylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate
CID 3695513
(6-oxobenzo[c]chromen-3-yl) 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 3825894
(8-methoxy-6-oxobenzo[c]chromen-3-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 3772416
(4-methyl-2-oxo-3-propylchromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 982133
(2-oxo-4-phenylchromen-7-yl) 3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 3562535
(6-oxobenzo[c]chromen-3-yl) 4-[[(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate
CID 3318890
(4-ethyl-2-oxochromen-7-yl) 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 3664086
methyl (2S)-2-(6-oxobenzo[c]chromen-3-yl)oxybutanoate
CID 7085258
(3,4,7-trimethyl-2-oxochromen-5-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate
CID 3746309
(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 2019019

Frequently Asked Questions

What is the IUPAC name of (6-oxobenzo[c]chromen-3-yl) (2S)-2-[(4-methylphenyl)sulfonylamino]butanoate?
The IUPAC name of (6-oxobenzo[c]chromen-3-yl) (2S)-2-[(4-methylphenyl)sulfonylamino]butanoate (CID 2043452) is (6-oxobenzo[c]chromen-3-yl) (2S)-2-[(4-methylphenyl)sulfonylamino]butanoate.
What is the SMILES notation for (6-oxobenzo[c]chromen-3-yl) (2S)-2-[(4-methylphenyl)sulfonylamino]butanoate?
The canonical SMILES for (6-oxobenzo[c]chromen-3-yl) (2S)-2-[(4-methylphenyl)sulfonylamino]butanoate is CC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c(c1)oc(=O)c1ccccc12.
What is the InChIKey of (6-oxobenzo[c]chromen-3-yl) (2S)-2-[(4-methylphenyl)sulfonylamino]butanoate?
The InChIKey is PCHWWYVHQUYFQM-NRFANRHFSA-N. The full InChI is InChI=1S/C24H21NO6S/c1-3-21(25-32(28,29)17-11-8-15(2)9-12-17)24(27)30-16-10-13-19-18-6-4-5-7-20(18)23(26)31-22(19)14-16/h4-14,21,25H,3H2,1-2H3/t21-/m0/s1.
What are the key properties of (6-oxobenzo[c]chromen-3-yl) (2S)-2-[(4-methylphenyl)sulfonylamino]butanoate?
(6-oxobenzo[c]chromen-3-yl) (2S)-2-[(4-methylphenyl)sulfonylamino]butanoate has a molecular weight of 451.50 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-oxobenzo[c]chromen-3-yl) (2S)-2-[(4-methylphenyl)sulfonylamino]butanoate is sourced from PubChem (CID 2043452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).