N-[3-(benzenesulfonyl)-1-dibutoxyphosphoryl-4-oxonaphthalen-1-yl]methanesulfonamide

C25H32NO8PS2 — CID 3544340

IUPACN-[3-(benzenesulfonyl)-1-dibutoxyphosphoryl-4-oxonaphthalen-1-yl]methanesulfonamide
SMILESCCCCOP(=O)(OCCCC)C1(NS(C)(=O)=O)C=C(S(=O)(=O)c2ccccc2)C(=O)c2ccccc21
InChIInChI=1S/C25H32NO8PS2/c1-4-6-17-33-35(28,34-18-7-5-2)25(26-36(3,29)30)19-23(24(27)21-15-11-12-16-22(21)25)37(31,32)20-13-9-8-10-14-20/h8-16,19,26H,4-7,17-18H2,1-3H3
InChIKeyQTDFMARGUGZNMF-UHFFFAOYSA-N
MW569.64 g/mol
LogP4.77
Rot. Bonds13

About N-[3-(benzenesulfonyl)-1-dibutoxyphosphoryl-4-oxonaphthalen-1-yl]methanesulfonamide

N-[3-(benzenesulfonyl)-1-dibutoxyphosphoryl-4-oxonaphthalen-1-yl]methanesulfonamide (PubChem CID 3544340) has the molecular formula C25H32NO8PS2 and a molecular weight of 569.64 g/mol. Its IUPAC name is N-[3-(benzenesulfonyl)-1-dibutoxyphosphoryl-4-oxonaphthalen-1-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-(benzenesulfonyl)-1-dibutoxyphosphoryl-4-oxonaphthalen-1-yl]methanesulfonamide
PubChem CID3544340
Molecular FormulaC25H32NO8PS2
Molecular Weight569.64 g/mol
Exact Mass569.13
IUPAC NameN-[3-(benzenesulfonyl)-1-dibutoxyphosphoryl-4-oxonaphthalen-1-yl]methanesulfonamide
SMILESCCCCOP(=O)(OCCCC)C1(NS(C)(=O)=O)C=C(S(=O)(=O)c2ccccc2)C(=O)c2ccccc21
InChIInChI=1S/C25H32NO8PS2/c1-4-6-17-33-35(28,34-18-7-5-2)25(26-36(3,29)30)19-23(24(27)21-15-11-12-16-22(21)25)37(31,32)20-13-9-8-10-14-20/h8-16,19,26H,4-7,17-18H2,1-3H3
InChIKeyQTDFMARGUGZNMF-UHFFFAOYSA-N
XLogP4.77
TPSA132.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.64
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(benzenesulfonyl)-1-dibutoxyphosphoryl-4-oxonaphthalen-1-yl]methanesulfonamide?
The IUPAC name of N-[3-(benzenesulfonyl)-1-dibutoxyphosphoryl-4-oxonaphthalen-1-yl]methanesulfonamide (CID 3544340) is N-[3-(benzenesulfonyl)-1-dibutoxyphosphoryl-4-oxonaphthalen-1-yl]methanesulfonamide.
What is the SMILES notation for N-[3-(benzenesulfonyl)-1-dibutoxyphosphoryl-4-oxonaphthalen-1-yl]methanesulfonamide?
The canonical SMILES for N-[3-(benzenesulfonyl)-1-dibutoxyphosphoryl-4-oxonaphthalen-1-yl]methanesulfonamide is CCCCOP(=O)(OCCCC)C1(NS(C)(=O)=O)C=C(S(=O)(=O)c2ccccc2)C(=O)c2ccccc21.
What is the InChIKey of N-[3-(benzenesulfonyl)-1-dibutoxyphosphoryl-4-oxonaphthalen-1-yl]methanesulfonamide?
The InChIKey is QTDFMARGUGZNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32NO8PS2/c1-4-6-17-33-35(28,34-18-7-5-2)25(26-36(3,29)30)19-23(24(27)21-15-11-12-16-22(21)25)37(31,32)20-13-9-8-10-14-20/h8-16,19,26H,4-7,17-18H2,1-3H3.
What are the key properties of N-[3-(benzenesulfonyl)-1-dibutoxyphosphoryl-4-oxonaphthalen-1-yl]methanesulfonamide?
N-[3-(benzenesulfonyl)-1-dibutoxyphosphoryl-4-oxonaphthalen-1-yl]methanesulfonamide has a molecular weight of 569.64 g/mol, XLogP of 4.77, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzenesulfonyl)-1-dibutoxyphosphoryl-4-oxonaphthalen-1-yl]methanesulfonamide is sourced from PubChem (CID 3544340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).