N-[1-diethoxyphosphoryl-3-(4-methylphenyl)sulfonyl-4-oxonaphthalen-1-yl]-4-methoxybenzenesulfonamide

C28H30NO9PS2 — CID 3529077

IUPACN-[1-diethoxyphosphoryl-3-(4-methylphenyl)sulfonyl-4-oxonaphthalen-1-yl]-4-methoxybenzenesulfonamide
SMILESCCOP(=O)(OCC)C1(NS(=O)(=O)c2ccc(OC)cc2)C=C(S(=O)(=O)c2ccc(C)cc2)C(=O)c2ccccc21
InChIInChI=1S/C28H30NO9PS2/c1-5-37-39(31,38-6-2)28(29-41(34,35)23-17-13-21(36-4)14-18-23)19-26(27(30)24-9-7-8-10-25(24)28)40(32,33)22-15-11-20(3)12-16-22/h7-19,29H,5-6H2,1-4H3
InChIKeyNHLQEZBDESPIDG-UHFFFAOYSA-N
MW619.65 g/mol
LogP4.96
Rot. Bonds11

About N-[1-diethoxyphosphoryl-3-(4-methylphenyl)sulfonyl-4-oxonaphthalen-1-yl]-4-methoxybenzenesulfonamide

N-[1-diethoxyphosphoryl-3-(4-methylphenyl)sulfonyl-4-oxonaphthalen-1-yl]-4-methoxybenzenesulfonamide (PubChem CID 3529077) has the molecular formula C28H30NO9PS2 and a molecular weight of 619.65 g/mol. Its IUPAC name is N-[1-diethoxyphosphoryl-3-(4-methylphenyl)sulfonyl-4-oxonaphthalen-1-yl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[1-diethoxyphosphoryl-3-(4-methylphenyl)sulfonyl-4-oxonaphthalen-1-yl]-4-methoxybenzenesulfonamide
PubChem CID3529077
Molecular FormulaC28H30NO9PS2
Molecular Weight619.65 g/mol
Exact Mass619.11
IUPAC NameN-[1-diethoxyphosphoryl-3-(4-methylphenyl)sulfonyl-4-oxonaphthalen-1-yl]-4-methoxybenzenesulfonamide
SMILESCCOP(=O)(OCC)C1(NS(=O)(=O)c2ccc(OC)cc2)C=C(S(=O)(=O)c2ccc(C)cc2)C(=O)c2ccccc21
InChIInChI=1S/C28H30NO9PS2/c1-5-37-39(31,38-6-2)28(29-41(34,35)23-17-13-21(36-4)14-18-23)19-26(27(30)24-9-7-8-10-25(24)28)40(32,33)22-15-11-20(3)12-16-22/h7-19,29H,5-6H2,1-4H3
InChIKeyNHLQEZBDESPIDG-UHFFFAOYSA-N
XLogP4.96
TPSA142.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.65
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[1-dipentoxyphosphoryl-3-(4-methylphenyl)sulfonyl-4-oxonaphthalen-1-yl]benzenesulfonamide
CID 3511080
N-[3-(benzenesulfonyl)-1-dimethoxyphosphoryl-4-oxonaphthalen-1-yl]benzenesulfonamide
CID 3502783
4-chloro-N-(3-chloro-1-dipropoxyphosphoryl-4-oxonaphthalen-1-yl)benzenesulfonamide
CID 3523795
N-(3-bromo-1-dipropoxyphosphoryl-4-oxonaphthalen-1-yl)-4-chlorobenzenesulfonamide
CID 3523796
(3R)-3-diethoxyphosphoryl-3-(4-methoxyphenyl)-2H-isoindol-1-one
CID 132502408
N-[[2-(4-methoxyphenyl)phenyl]methyl]-4-methylbenzenesulfonamide
CID 129241457
3-(4-methoxyphenyl)-3-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]-2H-inden-1-one
CID 161104122
methanesulfonic acid;1-[4-[4-[4-[4-(4-methoxyphenoxy)phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonyl-4-methylbenzene
CID 90873606
methane;[4-[4-[4-[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-(4-methylphenyl)methanone
CID 160735340
N-[diethoxyphosphoryl(diphenyl)methyl]-4-methylbenzenesulfonamide
CID 15852324
1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-4-methylbenzene;1-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonyl-4-methylbenzene;1-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]sulfonyl-4-methylbenzene
CID 158042386
N-[1-[(3R)-1-benzyl-3-chloro-2-oxoindol-3-yl]-2-(4-methoxyphenyl)-2-oxoethyl]-4-methylbenzenesulfonamide
CID 102496463

Frequently Asked Questions

What is the IUPAC name of N-[1-diethoxyphosphoryl-3-(4-methylphenyl)sulfonyl-4-oxonaphthalen-1-yl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[1-diethoxyphosphoryl-3-(4-methylphenyl)sulfonyl-4-oxonaphthalen-1-yl]-4-methoxybenzenesulfonamide (CID 3529077) is N-[1-diethoxyphosphoryl-3-(4-methylphenyl)sulfonyl-4-oxonaphthalen-1-yl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[1-diethoxyphosphoryl-3-(4-methylphenyl)sulfonyl-4-oxonaphthalen-1-yl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[1-diethoxyphosphoryl-3-(4-methylphenyl)sulfonyl-4-oxonaphthalen-1-yl]-4-methoxybenzenesulfonamide is CCOP(=O)(OCC)C1(NS(=O)(=O)c2ccc(OC)cc2)C=C(S(=O)(=O)c2ccc(C)cc2)C(=O)c2ccccc21.
What is the InChIKey of N-[1-diethoxyphosphoryl-3-(4-methylphenyl)sulfonyl-4-oxonaphthalen-1-yl]-4-methoxybenzenesulfonamide?
The InChIKey is NHLQEZBDESPIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30NO9PS2/c1-5-37-39(31,38-6-2)28(29-41(34,35)23-17-13-21(36-4)14-18-23)19-26(27(30)24-9-7-8-10-25(24)28)40(32,33)22-15-11-20(3)12-16-22/h7-19,29H,5-6H2,1-4H3.
What are the key properties of N-[1-diethoxyphosphoryl-3-(4-methylphenyl)sulfonyl-4-oxonaphthalen-1-yl]-4-methoxybenzenesulfonamide?
N-[1-diethoxyphosphoryl-3-(4-methylphenyl)sulfonyl-4-oxonaphthalen-1-yl]-4-methoxybenzenesulfonamide has a molecular weight of 619.65 g/mol, XLogP of 4.96, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-diethoxyphosphoryl-3-(4-methylphenyl)sulfonyl-4-oxonaphthalen-1-yl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 3529077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).