N-(4-diethoxyphosphoryl-3-phenyl-1,2-oxazol-5-yl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide

C28H31N2O7PS — CID 134849395

IUPACN-(4-diethoxyphosphoryl-3-phenyl-1,2-oxazol-5-yl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
SMILESCCOP(=O)(OCC)c1c(-c2ccccc2)noc1N(Cc1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H31N2O7PS/c1-5-35-38(31,36-6-2)27-26(23-10-8-7-9-11-23)29-37-28(27)30(20-22-14-16-24(34-4)17-15-22)39(32,33)25-18-12-21(3)13-19-25/h7-19H,5-6,20H2,1-4H3
InChIKeyCHJKTURQPXGIRO-UHFFFAOYSA-N
MW570.60 g/mol
LogP5.95
Rot. Bonds12

About N-(4-diethoxyphosphoryl-3-phenyl-1,2-oxazol-5-yl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide

N-(4-diethoxyphosphoryl-3-phenyl-1,2-oxazol-5-yl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide (PubChem CID 134849395) has the molecular formula C28H31N2O7PS and a molecular weight of 570.60 g/mol. Its IUPAC name is N-(4-diethoxyphosphoryl-3-phenyl-1,2-oxazol-5-yl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(4-diethoxyphosphoryl-3-phenyl-1,2-oxazol-5-yl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
PubChem CID134849395
Molecular FormulaC28H31N2O7PS
Molecular Weight570.60 g/mol
Exact Mass570.16
IUPAC NameN-(4-diethoxyphosphoryl-3-phenyl-1,2-oxazol-5-yl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
SMILESCCOP(=O)(OCC)c1c(-c2ccccc2)noc1N(Cc1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H31N2O7PS/c1-5-35-38(31,36-6-2)27-26(23-10-8-7-9-11-23)29-37-28(27)30(20-22-14-16-24(34-4)17-15-22)39(32,33)25-18-12-21(3)13-19-25/h7-19H,5-6,20H2,1-4H3
InChIKeyCHJKTURQPXGIRO-UHFFFAOYSA-N
XLogP5.95
TPSA108.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.60
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(2-diphenylphosphorylethynyl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 134850121
N-(2-diethoxyphosphorylethynyl)-N-[2-(4-methoxyphenyl)ethyl]-4-methylbenzenesulfonamide
CID 134849971
N-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 35766206
4-methoxy-N-(4-methylphenyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 110360449
N-benzyl-4-methyl-N-(4-phenylphenyl)benzenesulfonamide
CID 162402411
4-methoxy-N-(1-methyl-3-phenylpyrazol-4-yl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 141009707
N-ethyl-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
CID 17078786
N-benzyl-N-(4-methoxyphenyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 3682989
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide
CID 18079652
N,N-dibenzyl-4-methoxybenzenesulfonamide
CID 1005048
4-amino-N-benzyl-N-(4-methoxyphenyl)benzenesulfonamide
CID 100591331
2-[(4-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide
CID 132683531

Frequently Asked Questions

What is the IUPAC name of N-(4-diethoxyphosphoryl-3-phenyl-1,2-oxazol-5-yl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-(4-diethoxyphosphoryl-3-phenyl-1,2-oxazol-5-yl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide (CID 134849395) is N-(4-diethoxyphosphoryl-3-phenyl-1,2-oxazol-5-yl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(4-diethoxyphosphoryl-3-phenyl-1,2-oxazol-5-yl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-(4-diethoxyphosphoryl-3-phenyl-1,2-oxazol-5-yl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide is CCOP(=O)(OCC)c1c(-c2ccccc2)noc1N(Cc1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-(4-diethoxyphosphoryl-3-phenyl-1,2-oxazol-5-yl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide?
The InChIKey is CHJKTURQPXGIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N2O7PS/c1-5-35-38(31,36-6-2)27-26(23-10-8-7-9-11-23)29-37-28(27)30(20-22-14-16-24(34-4)17-15-22)39(32,33)25-18-12-21(3)13-19-25/h7-19H,5-6,20H2,1-4H3.
What are the key properties of N-(4-diethoxyphosphoryl-3-phenyl-1,2-oxazol-5-yl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide?
N-(4-diethoxyphosphoryl-3-phenyl-1,2-oxazol-5-yl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide has a molecular weight of 570.60 g/mol, XLogP of 5.95, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-diethoxyphosphoryl-3-phenyl-1,2-oxazol-5-yl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 134849395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).