N-(3-hydroxyimino-6-phenoxy-1,2-dihydroinden-5-yl)methanesulfonamide;N-(3-oxo-6-phenoxy-1,2-dihydroinden-5-yl)methanesulfonamide

C32H31N3O8S2 — CID 88738505

IUPACN-(3-hydroxyimino-6-phenoxy-1,2-dihydroinden-5-yl)methanesulfonamide;N-(3-oxo-6-phenoxy-1,2-dihydroinden-5-yl)methanesulfonamide
SMILESCS(=O)(=O)Nc1cc2c(cc1Oc1ccccc1)CCC2=NO.CS(=O)(=O)Nc1cc2c(cc1Oc1ccccc1)CCC2=O
InChIInChI=1S/C16H16N2O4S.C16H15NO4S/c1-23(20,21)18-15-10-13-11(7-8-14(13)17-19)9-16(15)22-12-5-3-2-4-6-12;1-22(19,20)17-14-10-13-11(7-8-15(13)18)9-16(14)21-12-5-3-2-4-6-12/h2-6,9-10,18-19H,7-8H2,1H3;2-6,9-10,17H,7-8H2,1H3
InChIKeyDUBCFLHUZNRTJL-UHFFFAOYSA-N
MW649.75 g/mol
LogP5.95
Rot. Bonds8

About N-(3-hydroxyimino-6-phenoxy-1,2-dihydroinden-5-yl)methanesulfonamide;N-(3-oxo-6-phenoxy-1,2-dihydroinden-5-yl)methanesulfonamide

N-(3-hydroxyimino-6-phenoxy-1,2-dihydroinden-5-yl)methanesulfonamide;N-(3-oxo-6-phenoxy-1,2-dihydroinden-5-yl)methanesulfonamide (PubChem CID 88738505) has the molecular formula C32H31N3O8S2 and a molecular weight of 649.75 g/mol. Its IUPAC name is N-(3-hydroxyimino-6-phenoxy-1,2-dihydroinden-5-yl)methanesulfonamide;N-(3-oxo-6-phenoxy-1,2-dihydroinden-5-yl)methanesulfonamide.

Molecular Properties

Compound NameN-(3-hydroxyimino-6-phenoxy-1,2-dihydroinden-5-yl)methanesulfonamide;N-(3-oxo-6-phenoxy-1,2-dihydroinden-5-yl)methanesulfonamide
PubChem CID88738505
Molecular FormulaC32H31N3O8S2
Molecular Weight649.75 g/mol
Exact Mass649.16
IUPAC NameN-(3-hydroxyimino-6-phenoxy-1,2-dihydroinden-5-yl)methanesulfonamide;N-(3-oxo-6-phenoxy-1,2-dihydroinden-5-yl)methanesulfonamide
SMILESCS(=O)(=O)Nc1cc2c(cc1Oc1ccccc1)CCC2=NO.CS(=O)(=O)Nc1cc2c(cc1Oc1ccccc1)CCC2=O
InChIInChI=1S/C16H16N2O4S.C16H15NO4S/c1-23(20,21)18-15-10-13-11(7-8-14(13)17-19)9-16(15)22-12-5-3-2-4-6-12;1-22(19,20)17-14-10-13-11(7-8-15(13)18)9-16(14)21-12-5-3-2-4-6-12/h2-6,9-10,18-19H,7-8H2,1H3;2-6,9-10,17H,7-8H2,1H3
InChIKeyDUBCFLHUZNRTJL-UHFFFAOYSA-N
XLogP5.95
TPSA160.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.75
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxyimino-6-phenoxy-1,2-dihydroinden-5-yl)methanesulfonamide;N-(3-oxo-6-phenoxy-1,2-dihydroinden-5-yl)methanesulfonamide?
The IUPAC name of N-(3-hydroxyimino-6-phenoxy-1,2-dihydroinden-5-yl)methanesulfonamide;N-(3-oxo-6-phenoxy-1,2-dihydroinden-5-yl)methanesulfonamide (CID 88738505) is N-(3-hydroxyimino-6-phenoxy-1,2-dihydroinden-5-yl)methanesulfonamide;N-(3-oxo-6-phenoxy-1,2-dihydroinden-5-yl)methanesulfonamide.
What is the SMILES notation for N-(3-hydroxyimino-6-phenoxy-1,2-dihydroinden-5-yl)methanesulfonamide;N-(3-oxo-6-phenoxy-1,2-dihydroinden-5-yl)methanesulfonamide?
The canonical SMILES for N-(3-hydroxyimino-6-phenoxy-1,2-dihydroinden-5-yl)methanesulfonamide;N-(3-oxo-6-phenoxy-1,2-dihydroinden-5-yl)methanesulfonamide is CS(=O)(=O)Nc1cc2c(cc1Oc1ccccc1)CCC2=NO.CS(=O)(=O)Nc1cc2c(cc1Oc1ccccc1)CCC2=O.
What is the InChIKey of N-(3-hydroxyimino-6-phenoxy-1,2-dihydroinden-5-yl)methanesulfonamide;N-(3-oxo-6-phenoxy-1,2-dihydroinden-5-yl)methanesulfonamide?
The InChIKey is DUBCFLHUZNRTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S.C16H15NO4S/c1-23(20,21)18-15-10-13-11(7-8-14(13)17-19)9-16(15)22-12-5-3-2-4-6-12;1-22(19,20)17-14-10-13-11(7-8-15(13)18)9-16(14)21-12-5-3-2-4-6-12/h2-6,9-10,18-19H,7-8H2,1H3;2-6,9-10,17H,7-8H2,1H3.
What are the key properties of N-(3-hydroxyimino-6-phenoxy-1,2-dihydroinden-5-yl)methanesulfonamide;N-(3-oxo-6-phenoxy-1,2-dihydroinden-5-yl)methanesulfonamide?
N-(3-hydroxyimino-6-phenoxy-1,2-dihydroinden-5-yl)methanesulfonamide;N-(3-oxo-6-phenoxy-1,2-dihydroinden-5-yl)methanesulfonamide has a molecular weight of 649.75 g/mol, XLogP of 5.95, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxyimino-6-phenoxy-1,2-dihydroinden-5-yl)methanesulfonamide;N-(3-oxo-6-phenoxy-1,2-dihydroinden-5-yl)methanesulfonamide is sourced from PubChem (CID 88738505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).