N-(1-iodo-6-phenoxy-2,3-dihydro-1H-inden-5-yl)methanesulfonamide

C16H16INO3S — CID 70540924

IUPACN-(1-iodo-6-phenoxy-2,3-dihydro-1H-inden-5-yl)methanesulfonamide
SMILESCS(=O)(=O)Nc1cc2c(cc1Oc1ccccc1)C(I)CC2
InChIInChI=1S/C16H16INO3S/c1-22(19,20)18-15-9-11-7-8-14(17)13(11)10-16(15)21-12-5-3-2-4-6-12/h2-6,9-10,14,18H,7-8H2,1H3
InChIKeyVIDWSFCRROVBGA-UHFFFAOYSA-N
MW429.28 g/mol
LogP4.27
Rot. Bonds4

About N-(1-iodo-6-phenoxy-2,3-dihydro-1H-inden-5-yl)methanesulfonamide

N-(1-iodo-6-phenoxy-2,3-dihydro-1H-inden-5-yl)methanesulfonamide (PubChem CID 70540924) has the molecular formula C16H16INO3S and a molecular weight of 429.28 g/mol. Its IUPAC name is N-(1-iodo-6-phenoxy-2,3-dihydro-1H-inden-5-yl)methanesulfonamide.

Molecular Properties

Compound NameN-(1-iodo-6-phenoxy-2,3-dihydro-1H-inden-5-yl)methanesulfonamide
PubChem CID70540924
Molecular FormulaC16H16INO3S
Molecular Weight429.28 g/mol
Exact Mass428.99
IUPAC NameN-(1-iodo-6-phenoxy-2,3-dihydro-1H-inden-5-yl)methanesulfonamide
SMILESCS(=O)(=O)Nc1cc2c(cc1Oc1ccccc1)C(I)CC2
InChIInChI=1S/C16H16INO3S/c1-22(19,20)18-15-9-11-7-8-14(17)13(11)10-16(15)21-12-5-3-2-4-6-12/h2-6,9-10,14,18H,7-8H2,1H3
InChIKeyVIDWSFCRROVBGA-UHFFFAOYSA-N
XLogP4.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.28
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-iodo-6-phenoxy-2,3-dihydro-1H-inden-5-yl)methanesulfonamide?
The IUPAC name of N-(1-iodo-6-phenoxy-2,3-dihydro-1H-inden-5-yl)methanesulfonamide (CID 70540924) is N-(1-iodo-6-phenoxy-2,3-dihydro-1H-inden-5-yl)methanesulfonamide.
What is the SMILES notation for N-(1-iodo-6-phenoxy-2,3-dihydro-1H-inden-5-yl)methanesulfonamide?
The canonical SMILES for N-(1-iodo-6-phenoxy-2,3-dihydro-1H-inden-5-yl)methanesulfonamide is CS(=O)(=O)Nc1cc2c(cc1Oc1ccccc1)C(I)CC2.
What is the InChIKey of N-(1-iodo-6-phenoxy-2,3-dihydro-1H-inden-5-yl)methanesulfonamide?
The InChIKey is VIDWSFCRROVBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16INO3S/c1-22(19,20)18-15-9-11-7-8-14(17)13(11)10-16(15)21-12-5-3-2-4-6-12/h2-6,9-10,14,18H,7-8H2,1H3.
What are the key properties of N-(1-iodo-6-phenoxy-2,3-dihydro-1H-inden-5-yl)methanesulfonamide?
N-(1-iodo-6-phenoxy-2,3-dihydro-1H-inden-5-yl)methanesulfonamide has a molecular weight of 429.28 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-iodo-6-phenoxy-2,3-dihydro-1H-inden-5-yl)methanesulfonamide is sourced from PubChem (CID 70540924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).