N-[1-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]-3-chloro-4-oxonaphthalen-1-yl]methanesulfonamide

C19H27ClNO6PS — CID 3544343

IUPACN-[1-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]-3-chloro-4-oxonaphthalen-1-yl]methanesulfonamide
SMILESCC(C)(C)OP(=O)(OC(C)(C)C)C1(NS(C)(=O)=O)C=C(Cl)C(=O)c2ccccc21
InChIInChI=1S/C19H27ClNO6PS/c1-17(2,3)26-28(23,27-18(4,5)6)19(21-29(7,24)25)12-15(20)16(22)13-10-8-9-11-14(13)19/h8-12,21H,1-7H3
InChIKeyJSCLSHLTHWSVBS-UHFFFAOYSA-N
MW463.92 g/mol
LogP4.53
Rot. Bonds5

About N-[1-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]-3-chloro-4-oxonaphthalen-1-yl]methanesulfonamide

N-[1-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]-3-chloro-4-oxonaphthalen-1-yl]methanesulfonamide (PubChem CID 3544343) has the molecular formula C19H27ClNO6PS and a molecular weight of 463.92 g/mol. Its IUPAC name is N-[1-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]-3-chloro-4-oxonaphthalen-1-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]-3-chloro-4-oxonaphthalen-1-yl]methanesulfonamide
PubChem CID3544343
Molecular FormulaC19H27ClNO6PS
Molecular Weight463.92 g/mol
Exact Mass463.10
IUPAC NameN-[1-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]-3-chloro-4-oxonaphthalen-1-yl]methanesulfonamide
SMILESCC(C)(C)OP(=O)(OC(C)(C)C)C1(NS(C)(=O)=O)C=C(Cl)C(=O)c2ccccc21
InChIInChI=1S/C19H27ClNO6PS/c1-17(2,3)26-28(23,27-18(4,5)6)19(21-29(7,24)25)12-15(20)16(22)13-10-8-9-11-14(13)19/h8-12,21H,1-7H3
InChIKeyJSCLSHLTHWSVBS-UHFFFAOYSA-N
XLogP4.53
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.92
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]-3-chloro-4-oxonaphthalen-1-yl]methanesulfonamide?
The IUPAC name of N-[1-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]-3-chloro-4-oxonaphthalen-1-yl]methanesulfonamide (CID 3544343) is N-[1-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]-3-chloro-4-oxonaphthalen-1-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]-3-chloro-4-oxonaphthalen-1-yl]methanesulfonamide?
The canonical SMILES for N-[1-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]-3-chloro-4-oxonaphthalen-1-yl]methanesulfonamide is CC(C)(C)OP(=O)(OC(C)(C)C)C1(NS(C)(=O)=O)C=C(Cl)C(=O)c2ccccc21.
What is the InChIKey of N-[1-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]-3-chloro-4-oxonaphthalen-1-yl]methanesulfonamide?
The InChIKey is JSCLSHLTHWSVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClNO6PS/c1-17(2,3)26-28(23,27-18(4,5)6)19(21-29(7,24)25)12-15(20)16(22)13-10-8-9-11-14(13)19/h8-12,21H,1-7H3.
What are the key properties of N-[1-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]-3-chloro-4-oxonaphthalen-1-yl]methanesulfonamide?
N-[1-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]-3-chloro-4-oxonaphthalen-1-yl]methanesulfonamide has a molecular weight of 463.92 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]-3-chloro-4-oxonaphthalen-1-yl]methanesulfonamide is sourced from PubChem (CID 3544343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).