ethane;2-methoxy-N-(3-methyl-2-oxochromen-6-yl)benzenesulfonamide;molecular hydrogen

C21H29NO5S — CID 144547388

IUPACethane;2-methoxy-N-(3-methyl-2-oxochromen-6-yl)benzenesulfonamide;molecular hydrogen
SMILESCC.CC.COc1ccccc1S(=O)(=O)Nc1ccc2oc(=O)c(C)cc2c1.[H][H]
InChIInChI=1S/C17H15NO5S.2C2H6.H2/c1-11-9-12-10-13(7-8-14(12)23-17(11)19)18-24(20,21)16-6-4-3-5-15(16)22-2;2*1-2;/h3-10,18H,1-2H3;2*1-2H3;1H
InChIKeyGEJZDXXTFOCQPS-UHFFFAOYSA-N
MW407.53 g/mol
LogP5.21
Rot. Bonds4

About ethane;2-methoxy-N-(3-methyl-2-oxochromen-6-yl)benzenesulfonamide;molecular hydrogen

ethane;2-methoxy-N-(3-methyl-2-oxochromen-6-yl)benzenesulfonamide;molecular hydrogen (PubChem CID 144547388) has the molecular formula C21H29NO5S and a molecular weight of 407.53 g/mol. Its IUPAC name is ethane;2-methoxy-N-(3-methyl-2-oxochromen-6-yl)benzenesulfonamide;molecular hydrogen.

Molecular Properties

Compound Nameethane;2-methoxy-N-(3-methyl-2-oxochromen-6-yl)benzenesulfonamide;molecular hydrogen
PubChem CID144547388
Molecular FormulaC21H29NO5S
Molecular Weight407.53 g/mol
Exact Mass407.18
IUPAC Nameethane;2-methoxy-N-(3-methyl-2-oxochromen-6-yl)benzenesulfonamide;molecular hydrogen
SMILESCC.CC.COc1ccccc1S(=O)(=O)Nc1ccc2oc(=O)c(C)cc2c1.[H][H]
InChIInChI=1S/C17H15NO5S.2C2H6.H2/c1-11-9-12-10-13(7-8-14(12)23-17(11)19)18-24(20,21)16-6-4-3-5-15(16)22-2;2*1-2;/h3-10,18H,1-2H3;2*1-2H3;1H
InChIKeyGEJZDXXTFOCQPS-UHFFFAOYSA-N
XLogP5.21
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.53
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-methoxy-3-[(2-methylphenyl)sulfamoyl]phenyl]-2-oxochromene-6-sulfonamide
CID 156580163
2-methoxy-N-(2-methyl-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 2118309
N-(4-cyanophenyl)-2-methoxybenzenesulfonamide
CID 47104401
N-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]-2-oxochromene-3-carboxamide
CID 4874951
N-(4-iodo-2-methylphenyl)-2-methoxybenzenesulfonamide
CID 47104373
2-methoxy-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 2538540
N-(2-chloro-4-pyridinyl)-2-methoxybenzenesulfonamide
CID 75448368
N-(3-ethynylphenyl)-2-methoxybenzenesulfonamide
CID 47141612
N-(4-ethoxy-3-fluorophenyl)-2-methoxybenzenesulfonamide
CID 60533583
2-methoxy-N-(1-methyl-2-oxo-3H-benzimidazol-5-yl)benzenesulfonamide
CID 71291563
5-[(2,5-dimethoxyphenyl)sulfonylamino]-N-(2-methoxyphenyl)-2-methylbenzenesulfonamide
CID 26968930
2-methoxy-N-[3-(5-methylpyrazol-1-yl)phenyl]benzenesulfonamide
CID 51093687

Frequently Asked Questions

What is the IUPAC name of ethane;2-methoxy-N-(3-methyl-2-oxochromen-6-yl)benzenesulfonamide;molecular hydrogen?
The IUPAC name of ethane;2-methoxy-N-(3-methyl-2-oxochromen-6-yl)benzenesulfonamide;molecular hydrogen (CID 144547388) is ethane;2-methoxy-N-(3-methyl-2-oxochromen-6-yl)benzenesulfonamide;molecular hydrogen.
What is the SMILES notation for ethane;2-methoxy-N-(3-methyl-2-oxochromen-6-yl)benzenesulfonamide;molecular hydrogen?
The canonical SMILES for ethane;2-methoxy-N-(3-methyl-2-oxochromen-6-yl)benzenesulfonamide;molecular hydrogen is CC.CC.COc1ccccc1S(=O)(=O)Nc1ccc2oc(=O)c(C)cc2c1.[H][H].
What is the InChIKey of ethane;2-methoxy-N-(3-methyl-2-oxochromen-6-yl)benzenesulfonamide;molecular hydrogen?
The InChIKey is GEJZDXXTFOCQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5S.2C2H6.H2/c1-11-9-12-10-13(7-8-14(12)23-17(11)19)18-24(20,21)16-6-4-3-5-15(16)22-2;2*1-2;/h3-10,18H,1-2H3;2*1-2H3;1H.
What are the key properties of ethane;2-methoxy-N-(3-methyl-2-oxochromen-6-yl)benzenesulfonamide;molecular hydrogen?
ethane;2-methoxy-N-(3-methyl-2-oxochromen-6-yl)benzenesulfonamide;molecular hydrogen has a molecular weight of 407.53 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methoxy-N-(3-methyl-2-oxochromen-6-yl)benzenesulfonamide;molecular hydrogen is sourced from PubChem (CID 144547388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).