N-[(1S)-1-cyclopropylethyl]-N-[(4-methoxyphenyl)methyl]-2-oxochromene-6-sulfonamide

C22H23NO5S — CID 38879031

IUPACN-[(1S)-1-cyclopropylethyl]-N-[(4-methoxyphenyl)methyl]-2-oxochromene-6-sulfonamide
SMILESCOc1ccc(CN([C@@H](C)C2CC2)S(=O)(=O)c2ccc3oc(=O)ccc3c2)cc1
InChIInChI=1S/C22H23NO5S/c1-15(17-5-6-17)23(14-16-3-8-19(27-2)9-4-16)29(25,26)20-10-11-21-18(13-20)7-12-22(24)28-21/h3-4,7-13,15,17H,5-6,14H2,1-2H3/t15-/m0/s1
InChIKeyUNHDKSHZRTXHEE-HNNXBMFYSA-N
MW413.50 g/mol
LogP3.79
Rot. Bonds7

About N-[(1S)-1-cyclopropylethyl]-N-[(4-methoxyphenyl)methyl]-2-oxochromene-6-sulfonamide

N-[(1S)-1-cyclopropylethyl]-N-[(4-methoxyphenyl)methyl]-2-oxochromene-6-sulfonamide (PubChem CID 38879031) has the molecular formula C22H23NO5S and a molecular weight of 413.50 g/mol. Its IUPAC name is N-[(1S)-1-cyclopropylethyl]-N-[(4-methoxyphenyl)methyl]-2-oxochromene-6-sulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-cyclopropylethyl]-N-[(4-methoxyphenyl)methyl]-2-oxochromene-6-sulfonamide
PubChem CID38879031
Molecular FormulaC22H23NO5S
Molecular Weight413.50 g/mol
Exact Mass413.13
IUPAC NameN-[(1S)-1-cyclopropylethyl]-N-[(4-methoxyphenyl)methyl]-2-oxochromene-6-sulfonamide
SMILESCOc1ccc(CN([C@@H](C)C2CC2)S(=O)(=O)c2ccc3oc(=O)ccc3c2)cc1
InChIInChI=1S/C22H23NO5S/c1-15(17-5-6-17)23(14-16-3-8-19(27-2)9-4-16)29(25,26)20-10-11-21-18(13-20)7-12-22(24)28-21/h3-4,7-13,15,17H,5-6,14H2,1-2H3/t15-/m0/s1
InChIKeyUNHDKSHZRTXHEE-HNNXBMFYSA-N
XLogP3.79
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclopropylethyl]-N-[(4-methoxyphenyl)methyl]-2-oxochromene-6-sulfonamide?
The IUPAC name of N-[(1S)-1-cyclopropylethyl]-N-[(4-methoxyphenyl)methyl]-2-oxochromene-6-sulfonamide (CID 38879031) is N-[(1S)-1-cyclopropylethyl]-N-[(4-methoxyphenyl)methyl]-2-oxochromene-6-sulfonamide.
What is the SMILES notation for N-[(1S)-1-cyclopropylethyl]-N-[(4-methoxyphenyl)methyl]-2-oxochromene-6-sulfonamide?
The canonical SMILES for N-[(1S)-1-cyclopropylethyl]-N-[(4-methoxyphenyl)methyl]-2-oxochromene-6-sulfonamide is COc1ccc(CN([C@@H](C)C2CC2)S(=O)(=O)c2ccc3oc(=O)ccc3c2)cc1.
What is the InChIKey of N-[(1S)-1-cyclopropylethyl]-N-[(4-methoxyphenyl)methyl]-2-oxochromene-6-sulfonamide?
The InChIKey is UNHDKSHZRTXHEE-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H23NO5S/c1-15(17-5-6-17)23(14-16-3-8-19(27-2)9-4-16)29(25,26)20-10-11-21-18(13-20)7-12-22(24)28-21/h3-4,7-13,15,17H,5-6,14H2,1-2H3/t15-/m0/s1.
What are the key properties of N-[(1S)-1-cyclopropylethyl]-N-[(4-methoxyphenyl)methyl]-2-oxochromene-6-sulfonamide?
N-[(1S)-1-cyclopropylethyl]-N-[(4-methoxyphenyl)methyl]-2-oxochromene-6-sulfonamide has a molecular weight of 413.50 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclopropylethyl]-N-[(4-methoxyphenyl)methyl]-2-oxochromene-6-sulfonamide is sourced from PubChem (CID 38879031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).