N-[(3,4-dimethoxyphenyl)-diphenylphosphorylmethyl]-4-methylbenzenesulfonamide

C28H28NO5PS — CID 21204749

IUPACN-[(3,4-dimethoxyphenyl)-diphenylphosphorylmethyl]-4-methylbenzenesulfonamide
SMILESCOc1ccc(C(NS(=O)(=O)c2ccc(C)cc2)P(=O)(c2ccccc2)c2ccccc2)cc1OC
InChIInChI=1S/C28H28NO5PS/c1-21-14-17-25(18-15-21)36(31,32)29-28(22-16-19-26(33-2)27(20-22)34-3)35(30,23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-20,28-29H,1-3H3
InChIKeyZAUQOWAPKGKPDB-UHFFFAOYSA-N
MW521.58 g/mol
LogP5.00
Rot. Bonds9

About N-[(3,4-dimethoxyphenyl)-diphenylphosphorylmethyl]-4-methylbenzenesulfonamide

N-[(3,4-dimethoxyphenyl)-diphenylphosphorylmethyl]-4-methylbenzenesulfonamide (PubChem CID 21204749) has the molecular formula C28H28NO5PS and a molecular weight of 521.58 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)-diphenylphosphorylmethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)-diphenylphosphorylmethyl]-4-methylbenzenesulfonamide
PubChem CID21204749
Molecular FormulaC28H28NO5PS
Molecular Weight521.58 g/mol
Exact Mass521.14
IUPAC NameN-[(3,4-dimethoxyphenyl)-diphenylphosphorylmethyl]-4-methylbenzenesulfonamide
SMILESCOc1ccc(C(NS(=O)(=O)c2ccc(C)cc2)P(=O)(c2ccccc2)c2ccccc2)cc1OC
InChIInChI=1S/C28H28NO5PS/c1-21-14-17-25(18-15-21)36(31,32)29-28(22-16-19-26(33-2)27(20-22)34-3)35(30,23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-20,28-29H,1-3H3
InChIKeyZAUQOWAPKGKPDB-UHFFFAOYSA-N
XLogP5.00
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.58
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-3-methyl-N-[(4-methylphenyl)-phenylmethyl]benzenesulfonamide
CID 43908516
3-(3,4-dimethoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 651622
N-[diphenylphosphoryl-(4-fluorophenyl)methyl]benzenesulfonamide
CID 3670731
(3S)-3-(4-ethoxy-3-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 1271809
N-(1-diphenylphosphorylbutyl)-4-methylbenzenesulfonamide
CID 21427381
N-[1-(4-methoxy-3-methylphenyl)propyl]-4-methylbenzenesulfonamide
CID 133160247
N-[bis(3,4-dimethoxyphenyl)methyl]-4-chlorobenzenesulfonamide
CID 2316867
N-[(4-chlorophenyl)-(2-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 122208016
4-methyl-N-[(R)-(4-methylphenyl)-(4-phenylphenyl)methyl]benzenesulfonamide
CID 102072204
4-methyl-N-[(4-methylphenyl)-(4-phenylphenyl)methyl]benzenesulfonamide
CID 134927453
ethyl 2-(benzenesulfonamido)-3-(3,4-dimethoxyphenyl)-3-hydroxypropanoate
CID 139746749
N-[(1S)-2,2-dimethoxy-1-phenylethyl]-4-methylbenzenesulfonamide
CID 101203373

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)-diphenylphosphorylmethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)-diphenylphosphorylmethyl]-4-methylbenzenesulfonamide (CID 21204749) is N-[(3,4-dimethoxyphenyl)-diphenylphosphorylmethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)-diphenylphosphorylmethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)-diphenylphosphorylmethyl]-4-methylbenzenesulfonamide is COc1ccc(C(NS(=O)(=O)c2ccc(C)cc2)P(=O)(c2ccccc2)c2ccccc2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)-diphenylphosphorylmethyl]-4-methylbenzenesulfonamide?
The InChIKey is ZAUQOWAPKGKPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28NO5PS/c1-21-14-17-25(18-15-21)36(31,32)29-28(22-16-19-26(33-2)27(20-22)34-3)35(30,23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-20,28-29H,1-3H3.
What are the key properties of N-[(3,4-dimethoxyphenyl)-diphenylphosphorylmethyl]-4-methylbenzenesulfonamide?
N-[(3,4-dimethoxyphenyl)-diphenylphosphorylmethyl]-4-methylbenzenesulfonamide has a molecular weight of 521.58 g/mol, XLogP of 5.00, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)-diphenylphosphorylmethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 21204749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).