N-[2-iodo-7-(methanesulfonamido)-4-oxo-6-phenoxychromen-3-yl]formamide

C17H13IN2O6S — CID 175206426

IUPACN-[2-iodo-7-(methanesulfonamido)-4-oxo-6-phenoxychromen-3-yl]formamide
SMILESCS(=O)(=O)Nc1cc2oc(I)c(NC=O)c(=O)c2cc1Oc1ccccc1
InChIInChI=1S/C17H13IN2O6S/c1-27(23,24)20-12-8-13-11(16(22)15(19-9-21)17(18)26-13)7-14(12)25-10-5-3-2-4-6-10/h2-9,20H,1H3,(H,19,21)
InChIKeyYGLVOPQBDOSNFO-UHFFFAOYSA-N
MW500.27 g/mol
LogP3.13
Rot. Bonds6

About N-[2-iodo-7-(methanesulfonamido)-4-oxo-6-phenoxychromen-3-yl]formamide

N-[2-iodo-7-(methanesulfonamido)-4-oxo-6-phenoxychromen-3-yl]formamide (PubChem CID 175206426) has the molecular formula C17H13IN2O6S and a molecular weight of 500.27 g/mol. Its IUPAC name is N-[2-iodo-7-(methanesulfonamido)-4-oxo-6-phenoxychromen-3-yl]formamide.

Molecular Properties

Compound NameN-[2-iodo-7-(methanesulfonamido)-4-oxo-6-phenoxychromen-3-yl]formamide
PubChem CID175206426
Molecular FormulaC17H13IN2O6S
Molecular Weight500.27 g/mol
Exact Mass499.95
IUPAC NameN-[2-iodo-7-(methanesulfonamido)-4-oxo-6-phenoxychromen-3-yl]formamide
SMILESCS(=O)(=O)Nc1cc2oc(I)c(NC=O)c(=O)c2cc1Oc1ccccc1
InChIInChI=1S/C17H13IN2O6S/c1-27(23,24)20-12-8-13-11(16(22)15(19-9-21)17(18)26-13)7-14(12)25-10-5-3-2-4-6-10/h2-9,20H,1H3,(H,19,21)
InChIKeyYGLVOPQBDOSNFO-UHFFFAOYSA-N
XLogP3.13
TPSA114.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.27
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-iodo-7-(methanesulfonamido)-4-oxo-6-phenoxychromen-3-yl]formamide?
The IUPAC name of N-[2-iodo-7-(methanesulfonamido)-4-oxo-6-phenoxychromen-3-yl]formamide (CID 175206426) is N-[2-iodo-7-(methanesulfonamido)-4-oxo-6-phenoxychromen-3-yl]formamide.
What is the SMILES notation for N-[2-iodo-7-(methanesulfonamido)-4-oxo-6-phenoxychromen-3-yl]formamide?
The canonical SMILES for N-[2-iodo-7-(methanesulfonamido)-4-oxo-6-phenoxychromen-3-yl]formamide is CS(=O)(=O)Nc1cc2oc(I)c(NC=O)c(=O)c2cc1Oc1ccccc1.
What is the InChIKey of N-[2-iodo-7-(methanesulfonamido)-4-oxo-6-phenoxychromen-3-yl]formamide?
The InChIKey is YGLVOPQBDOSNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13IN2O6S/c1-27(23,24)20-12-8-13-11(16(22)15(19-9-21)17(18)26-13)7-14(12)25-10-5-3-2-4-6-10/h2-9,20H,1H3,(H,19,21).
What are the key properties of N-[2-iodo-7-(methanesulfonamido)-4-oxo-6-phenoxychromen-3-yl]formamide?
N-[2-iodo-7-(methanesulfonamido)-4-oxo-6-phenoxychromen-3-yl]formamide has a molecular weight of 500.27 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-iodo-7-(methanesulfonamido)-4-oxo-6-phenoxychromen-3-yl]formamide is sourced from PubChem (CID 175206426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).