N-benzyl-N-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]naphthalene-1-sulfonamide

C28H26N2O3S — CID 92911385

IUPACN-benzyl-N-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]naphthalene-1-sulfonamide
SMILESCc1ccc(C2=NO[C@H](CN(Cc3ccccc3)S(=O)(=O)c3cccc4ccccc34)C2)cc1
InChIInChI=1S/C28H26N2O3S/c1-21-14-16-24(17-15-21)27-18-25(33-29-27)20-30(19-22-8-3-2-4-9-22)34(31,32)28-13-7-11-23-10-5-6-12-26(23)28/h2-17,25H,18-20H2,1H3/t25-/m0/s1
InChIKeyBMCMMZYGAPMYOY-VWLOTQADSA-N
MW470.59 g/mol
LogP5.53
Rot. Bonds7

About N-benzyl-N-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]naphthalene-1-sulfonamide

N-benzyl-N-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]naphthalene-1-sulfonamide (PubChem CID 92911385) has the molecular formula C28H26N2O3S and a molecular weight of 470.59 g/mol. Its IUPAC name is N-benzyl-N-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]naphthalene-1-sulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]naphthalene-1-sulfonamide
PubChem CID92911385
Molecular FormulaC28H26N2O3S
Molecular Weight470.59 g/mol
Exact Mass470.17
IUPAC NameN-benzyl-N-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]naphthalene-1-sulfonamide
SMILESCc1ccc(C2=NO[C@H](CN(Cc3ccccc3)S(=O)(=O)c3cccc4ccccc34)C2)cc1
InChIInChI=1S/C28H26N2O3S/c1-21-14-16-24(17-15-21)27-18-25(33-29-27)20-30(19-22-8-3-2-4-9-22)34(31,32)28-13-7-11-23-10-5-6-12-26(23)28/h2-17,25H,18-20H2,1H3/t25-/m0/s1
InChIKeyBMCMMZYGAPMYOY-VWLOTQADSA-N
XLogP5.53
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.59
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-N-[[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzenesulfonamide
CID 7231252
N-methyl-N-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]quinoline-8-sulfonamide
CID 7347486
3-benzyl-1-methyl-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 42790425
(5R)-5-[(4-methylphenyl)sulfonylmethyl]-3-phenyl-4,5-dihydro-1,2-oxazole
CID 139187390
1-benzyl-3-(3-ethylphenyl)-1-[[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 7260569
1-methyl-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylurea
CID 42790422
N-methyl-N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2,2-diphenylacetamide
CID 5077825
N-benzyl-N-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]naphthalene-1-carboxamide
CID 42789990
N-[(3-chlorophenyl)methyl]-N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]propanamide
CID 42815757
3-tert-butyl-1-[(3-methoxyphenyl)methyl]-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 42790364
N-[(3-methoxyphenyl)methyl]-2-methyl-N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]propanamide
CID 42789938
N-benzyl-N-[[3-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-methoxybenzamide
CID 4176910

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]naphthalene-1-sulfonamide?
The IUPAC name of N-benzyl-N-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]naphthalene-1-sulfonamide (CID 92911385) is N-benzyl-N-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]naphthalene-1-sulfonamide.
What is the SMILES notation for N-benzyl-N-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]naphthalene-1-sulfonamide?
The canonical SMILES for N-benzyl-N-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]naphthalene-1-sulfonamide is Cc1ccc(C2=NO[C@H](CN(Cc3ccccc3)S(=O)(=O)c3cccc4ccccc34)C2)cc1.
What is the InChIKey of N-benzyl-N-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]naphthalene-1-sulfonamide?
The InChIKey is BMCMMZYGAPMYOY-VWLOTQADSA-N. The full InChI is InChI=1S/C28H26N2O3S/c1-21-14-16-24(17-15-21)27-18-25(33-29-27)20-30(19-22-8-3-2-4-9-22)34(31,32)28-13-7-11-23-10-5-6-12-26(23)28/h2-17,25H,18-20H2,1H3/t25-/m0/s1.
What are the key properties of N-benzyl-N-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]naphthalene-1-sulfonamide?
N-benzyl-N-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]naphthalene-1-sulfonamide has a molecular weight of 470.59 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]naphthalene-1-sulfonamide is sourced from PubChem (CID 92911385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).