(6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate

C24H27NO7S — CID 55928619

IUPAC(6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate
SMILESCOc1ccc(S(=O)(=O)N[C@H](C(=O)OCc2cc(=O)oc3cc(C)c(C)cc23)C(C)C)cc1
InChIInChI=1S/C24H27NO7S/c1-14(2)23(25-33(28,29)19-8-6-18(30-5)7-9-19)24(27)31-13-17-12-22(26)32-21-11-16(4)15(3)10-20(17)21/h6-12,14,23,25H,13H2,1-5H3/t23-/m0/s1
InChIKeyADTSYJQMHGLJHB-QHCPKHFHSA-N
MW473.55 g/mol
LogP3.46
Rot. Bonds8

About (6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate

(6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate (PubChem CID 55928619) has the molecular formula C24H27NO7S and a molecular weight of 473.55 g/mol. Its IUPAC name is (6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Name(6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate
PubChem CID55928619
Molecular FormulaC24H27NO7S
Molecular Weight473.55 g/mol
Exact Mass473.15
IUPAC Name(6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate
SMILESCOc1ccc(S(=O)(=O)N[C@H](C(=O)OCc2cc(=O)oc3cc(C)c(C)cc23)C(C)C)cc1
InChIInChI=1S/C24H27NO7S/c1-14(2)23(25-33(28,29)19-8-6-18(30-5)7-9-19)24(27)31-13-17-12-22(26)32-21-11-16(4)15(3)10-20(17)21/h6-12,14,23,25H,13H2,1-5H3/t23-/m0/s1
InChIKeyADTSYJQMHGLJHB-QHCPKHFHSA-N
XLogP3.46
TPSA111.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6,7-dimethyl-2-oxochromen-4-yl)methyl 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate
CID 41121739
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(4-methoxyphenyl)acetate
CID 7705430
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2,5-dimethoxybenzoate
CID 7561182
(7-methoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate
CID 7782409
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 4844947
(7-bromo-2-oxochromen-4-yl)methyl (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
CID 2536826
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate
CID 55324406
(4-methoxyphenyl)methyl (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 16578703
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate
CID 55357739
(7,8-dimethyl-2-oxochromen-4-yl)methyl (2S,3S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)butanoate
CID 41082125
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 55928632
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
CID 4853073

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate?
The IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate (CID 55928619) is (6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate.
What is the SMILES notation for (6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate?
The canonical SMILES for (6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate is COc1ccc(S(=O)(=O)N[C@H](C(=O)OCc2cc(=O)oc3cc(C)c(C)cc23)C(C)C)cc1.
What is the InChIKey of (6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate?
The InChIKey is ADTSYJQMHGLJHB-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H27NO7S/c1-14(2)23(25-33(28,29)19-8-6-18(30-5)7-9-19)24(27)31-13-17-12-22(26)32-21-11-16(4)15(3)10-20(17)21/h6-12,14,23,25H,13H2,1-5H3/t23-/m0/s1.
What are the key properties of (6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate?
(6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate has a molecular weight of 473.55 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 55928619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).