N-[1-dipentoxyphosphoryl-3-(4-methylphenyl)sulfonyl-4-oxonaphthalen-1-yl]benzenesulfonamide

C33H40NO8PS2 — CID 3511080

IUPACN-[1-dipentoxyphosphoryl-3-(4-methylphenyl)sulfonyl-4-oxonaphthalen-1-yl]benzenesulfonamide
SMILESCCCCCOP(=O)(OCCCCC)C1(NS(=O)(=O)c2ccccc2)C=C(S(=O)(=O)c2ccc(C)cc2)C(=O)c2ccccc21
InChIInChI=1S/C33H40NO8PS2/c1-4-6-13-23-41-43(36,42-24-14-7-5-2)33(34-45(39,40)28-15-9-8-10-16-28)25-31(32(35)29-17-11-12-18-30(29)33)44(37,38)27-21-19-26(3)20-22-27/h8-12,15-22,25,34H,4-7,13-14,23-24H2,1-3H3
InChIKeyKTYQTOVZKKWDCE-UHFFFAOYSA-N
MW673.79 g/mol
LogP7.29
Rot. Bonds16

About N-[1-dipentoxyphosphoryl-3-(4-methylphenyl)sulfonyl-4-oxonaphthalen-1-yl]benzenesulfonamide

N-[1-dipentoxyphosphoryl-3-(4-methylphenyl)sulfonyl-4-oxonaphthalen-1-yl]benzenesulfonamide (PubChem CID 3511080) has the molecular formula C33H40NO8PS2 and a molecular weight of 673.79 g/mol. Its IUPAC name is N-[1-dipentoxyphosphoryl-3-(4-methylphenyl)sulfonyl-4-oxonaphthalen-1-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[1-dipentoxyphosphoryl-3-(4-methylphenyl)sulfonyl-4-oxonaphthalen-1-yl]benzenesulfonamide
PubChem CID3511080
Molecular FormulaC33H40NO8PS2
Molecular Weight673.79 g/mol
Exact Mass673.19
IUPAC NameN-[1-dipentoxyphosphoryl-3-(4-methylphenyl)sulfonyl-4-oxonaphthalen-1-yl]benzenesulfonamide
SMILESCCCCCOP(=O)(OCCCCC)C1(NS(=O)(=O)c2ccccc2)C=C(S(=O)(=O)c2ccc(C)cc2)C(=O)c2ccccc21
InChIInChI=1S/C33H40NO8PS2/c1-4-6-13-23-41-43(36,42-24-14-7-5-2)33(34-45(39,40)28-15-9-8-10-16-28)25-31(32(35)29-17-11-12-18-30(29)33)44(37,38)27-21-19-26(3)20-22-27/h8-12,15-22,25,34H,4-7,13-14,23-24H2,1-3H3
InChIKeyKTYQTOVZKKWDCE-UHFFFAOYSA-N
XLogP7.29
TPSA132.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.79
LogP ≤ 57.29
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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Related Compounds

4-chloro-N-[1-dipentoxyphosphoryl-3-(4-methylphenyl)sulfonyl-4-oxonaphthalen-1-yl]benzenesulfonamide
CID 3526647
N-[3-(benzenesulfonyl)-1-dibutoxyphosphoryl-4-oxonaphthalen-1-yl]methanesulfonamide
CID 3544340
N-[1-diethoxyphosphoryl-3-(4-methylphenyl)sulfonyl-4-oxonaphthalen-1-yl]-4-methoxybenzenesulfonamide
CID 3529077
N-[3-(benzenesulfonyl)-1-dimethoxyphosphoryl-4-oxonaphthalen-1-yl]benzenesulfonamide
CID 3502783
N-(3-bromo-1-dipropoxyphosphoryl-4-oxonaphthalen-1-yl)-4-chlorobenzenesulfonamide
CID 3523796
N-(2,3-dichloro-1-dimethoxyphosphoryl-4-oxonaphthalen-1-yl)benzenesulfonamide
CID 3401644
tetradecyl 3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 3751580
tetradecyl (2R,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 98199461
N-(1-hexoxyethyl)-4-methylbenzenesulfonamide
CID 122209836
N-(benzenesulfonyl)-N'-(4-methylphenyl)sulfonylpropanediamide
CID 135051885
CID 162312905
CID 162312905
[(4-methylphenyl)-diphenyl-λ4-sulfanyl] octane-1-sulfonate
CID 87491610

Frequently Asked Questions

What is the IUPAC name of N-[1-dipentoxyphosphoryl-3-(4-methylphenyl)sulfonyl-4-oxonaphthalen-1-yl]benzenesulfonamide?
The IUPAC name of N-[1-dipentoxyphosphoryl-3-(4-methylphenyl)sulfonyl-4-oxonaphthalen-1-yl]benzenesulfonamide (CID 3511080) is N-[1-dipentoxyphosphoryl-3-(4-methylphenyl)sulfonyl-4-oxonaphthalen-1-yl]benzenesulfonamide.
What is the SMILES notation for N-[1-dipentoxyphosphoryl-3-(4-methylphenyl)sulfonyl-4-oxonaphthalen-1-yl]benzenesulfonamide?
The canonical SMILES for N-[1-dipentoxyphosphoryl-3-(4-methylphenyl)sulfonyl-4-oxonaphthalen-1-yl]benzenesulfonamide is CCCCCOP(=O)(OCCCCC)C1(NS(=O)(=O)c2ccccc2)C=C(S(=O)(=O)c2ccc(C)cc2)C(=O)c2ccccc21.
What is the InChIKey of N-[1-dipentoxyphosphoryl-3-(4-methylphenyl)sulfonyl-4-oxonaphthalen-1-yl]benzenesulfonamide?
The InChIKey is KTYQTOVZKKWDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40NO8PS2/c1-4-6-13-23-41-43(36,42-24-14-7-5-2)33(34-45(39,40)28-15-9-8-10-16-28)25-31(32(35)29-17-11-12-18-30(29)33)44(37,38)27-21-19-26(3)20-22-27/h8-12,15-22,25,34H,4-7,13-14,23-24H2,1-3H3.
What are the key properties of N-[1-dipentoxyphosphoryl-3-(4-methylphenyl)sulfonyl-4-oxonaphthalen-1-yl]benzenesulfonamide?
N-[1-dipentoxyphosphoryl-3-(4-methylphenyl)sulfonyl-4-oxonaphthalen-1-yl]benzenesulfonamide has a molecular weight of 673.79 g/mol, XLogP of 7.29, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-dipentoxyphosphoryl-3-(4-methylphenyl)sulfonyl-4-oxonaphthalen-1-yl]benzenesulfonamide is sourced from PubChem (CID 3511080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).