(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(4-acetamidophenyl)sulfonylamino]propanoate

C22H21ClN2O7S — CID 4844947

IUPAC(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(4-acetamidophenyl)sulfonylamino]propanoate
SMILESCC(=O)Nc1ccc(S(=O)(=O)NC(C)C(=O)OCc2cc(=O)oc3cc(C)c(Cl)cc23)cc1
InChIInChI=1S/C22H21ClN2O7S/c1-12-8-20-18(10-19(12)23)15(9-21(27)32-20)11-31-22(28)13(2)25-33(29,30)17-6-4-16(5-7-17)24-14(3)26/h4-10,13,25H,11H2,1-3H3,(H,24,26)
InChIKeyDIPGAHSEAISZOU-UHFFFAOYSA-N
MW492.94 g/mol
LogP3.12
Rot. Bonds7

About (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(4-acetamidophenyl)sulfonylamino]propanoate

(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(4-acetamidophenyl)sulfonylamino]propanoate (PubChem CID 4844947) has the molecular formula C22H21ClN2O7S and a molecular weight of 492.94 g/mol. Its IUPAC name is (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(4-acetamidophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(4-acetamidophenyl)sulfonylamino]propanoate
PubChem CID4844947
Molecular FormulaC22H21ClN2O7S
Molecular Weight492.94 g/mol
Exact Mass492.08
IUPAC Name(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(4-acetamidophenyl)sulfonylamino]propanoate
SMILESCC(=O)Nc1ccc(S(=O)(=O)NC(C)C(=O)OCc2cc(=O)oc3cc(C)c(Cl)cc23)cc1
InChIInChI=1S/C22H21ClN2O7S/c1-12-8-20-18(10-19(12)23)15(9-21(27)32-20)11-31-22(28)13(2)25-33(29,30)17-6-4-16(5-7-17)24-14(3)26/h4-10,13,25H,11H2,1-3H3,(H,24,26)
InChIKeyDIPGAHSEAISZOU-UHFFFAOYSA-N
XLogP3.12
TPSA131.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.94
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2-(benzenesulfonamido)propanoate
CID 55326624
(6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate
CID 55928619
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
CID 4853073
(7,8-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-(benzenesulfonamido)propanoate
CID 55928648
1,3-benzoxazol-2-ylmethyl (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 8842063
(6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-[(4-chlorobenzoyl)amino]propanoate
CID 7563990
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 35834431
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl (2R)-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate
CID 2479816
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-(methoxymethyl)benzoate
CID 7587927
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-methoxyacetate
CID 7775949
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8579962
(7-bromo-2-oxochromen-4-yl)methyl (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
CID 2536826

Frequently Asked Questions

What is the IUPAC name of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(4-acetamidophenyl)sulfonylamino]propanoate?
The IUPAC name of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(4-acetamidophenyl)sulfonylamino]propanoate (CID 4844947) is (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(4-acetamidophenyl)sulfonylamino]propanoate.
What is the SMILES notation for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(4-acetamidophenyl)sulfonylamino]propanoate?
The canonical SMILES for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(4-acetamidophenyl)sulfonylamino]propanoate is CC(=O)Nc1ccc(S(=O)(=O)NC(C)C(=O)OCc2cc(=O)oc3cc(C)c(Cl)cc23)cc1.
What is the InChIKey of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(4-acetamidophenyl)sulfonylamino]propanoate?
The InChIKey is DIPGAHSEAISZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O7S/c1-12-8-20-18(10-19(12)23)15(9-21(27)32-20)11-31-22(28)13(2)25-33(29,30)17-6-4-16(5-7-17)24-14(3)26/h4-10,13,25H,11H2,1-3H3,(H,24,26).
What are the key properties of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(4-acetamidophenyl)sulfonylamino]propanoate?
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(4-acetamidophenyl)sulfonylamino]propanoate has a molecular weight of 492.94 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(4-acetamidophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 4844947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).